The ColabFit Exchange

Data for Advanced Materials Science

Welcome to the ColabFit Exchange! This is the world's largest hub for the discovery, exploration and submission of datasets for the development of machine learning interatomic potentials (MLIPs) for materials science and chemistry. ColabFit datasets are carefully vetted and cleaned, and made available in a variety of standard formats including LMDB, Parquet and xyz. Content on the ColabFit Exchange is open source and freely available.

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Results: 463

Alexandria_geometry_optimization_paths_PBE_3D
Download Original Data Files 63.9 GB
Download Dataset Parquet Files 111.5 GB
Download Dataset XYZ Files 59.8 GB
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Description :
The Alexandria Materials Database contains theoretical crystal structures in 1D, 2D and 3D discovered by machine learning approaches using DFT with PB...
Authors :
Jonathan Schmidt, Noah Hoffmann, Hai-Chen Wang, Pe...
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Configurations : 106,825,218
Atoms : 1,313,552,132
Elements : 89
Downloads : 101,298
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2025-04-15
Alexandria_geometry_optimization_paths_PBE_2D
Download Original Data Files 5.8 GB
Download Dataset Parquet Files 9.1 GB
Download Dataset XYZ Files 5.2 GB
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Description :
The Alexandria Materials Database contains theoretical crystal structures in 1D, 2D and 3D discovered by machine learning approaches using DFT with PB...
Authors :
Jonathan Schmidt, Noah Hoffmann, Hai-Chen Wang, Pe...
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 11,742,482
Atoms : 118,265,549
Elements : 84
Downloads : 3,700
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2025-04-15
OMol25_train
Download Original Data Files 488.8 GB
Download Dataset Parquet Files 305.6 GB
Download Dataset XYZ Files 175.7 GB
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Description :
The full-size training set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecul...
Authors :
Daniel S. Levine, Muhammed Shuaibi, Evan Walter Cl...
Elements :
Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 101,666,280
Atoms : 5,237,539,207
Elements : 83
Downloads : 1,568
Methods : DFT-ωB97M-V
Software : ORCA
License : CC-BY-4.0
Date Added : 2025-07-01
OC22-IS2RE-Train
Download Original Data Files 9.4 GB
Download Dataset Parquet Files 30.6 GB
Download Dataset XYZ Files 22.7 GB
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Description :
Training configurations for the initial structure to relaxed total energy (IS2RE) task of OC22. Open Catalyst 2022 (OC22) is a database of training tr...
Authors :
Richard Tran, Janice Lan, Muhammed Shuaibi, Brando...
Elements :
Ag, Al, As, Au, Ba, Be, Bi, C, Ca, Cd, Ce, Co, Cr, Cs, C...
Configurations : 7,861,269
Atoms : 633,950,726
Elements : 57
Downloads : 752
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2023-03-16
OMol25_train_4M
Download Original Data Files 20.0 GB
Download Dataset Parquet Files 12.3 GB
Download Dataset XYZ Files 7.4 GB
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Description :
The Train 4M set from OMol25 (~4 million structure training subset). From the dataset creator: OMol25 represents the largest high quality molecular DF...
Authors :
Daniel S. Levine, Muhammed Shuaibi, Evan Walter Cl...
Elements :
Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 3,986,754
Atoms : 218,680,957
Elements : 83
Downloads : 629
Methods : DFT-ωB97M-V
Software : ORCA
License : CC-BY-4.0
Date Added : 2025-06-28
OC20_S2EF_train_20M
Download Original Data Files 36.0 GB
Download Dataset Parquet Files 69.6 GB
Download Dataset XYZ Files 49.3 GB
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Description :
OC20_S2EF_train_20M is the 20 million structure training subset of the OC20 Structure to Energy and Forces dataset. Features include potential energy,...
Authors :
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...
Elements :
Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...
Configurations : 20,000,000
Atoms : 1,465,265,878
Elements : 56
Downloads : 552
Methods : DFT-rPBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-08-25
OC22-IS2RE-Validation-out-of-domain
Download Original Data Files 9.4 GB
Download Dataset Parquet Files 2.0 GB
Download Dataset XYZ Files 1.5 GB
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Description :
Out-of-domain validation configurations for the initial structure to relaxed total energy (IS2RE) task of OC22. Open Catalyst 2022 (OC22) is a databas...
Authors :
Richard Tran, Janice Lan, Muhammed Shuaibi, Brando...
Elements :
Au, Ba, Be, Bi, C, Ca, Cd, Ce, Co, Cr, Cs, Cu, Fe, Ga, G...
Configurations : 520,744
Atoms : 42,168,125
Elements : 52
Downloads : 527
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2023-03-16
OC20_IS2RES_val_id
Download Original Data Files 6.3 GB
Download Dataset Parquet Files 17.4 GB
Download Dataset XYZ Files 13.4 GB
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Description :
OC20_IS2RES_val_id is the in-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy...
Authors :
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...
Elements :
Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...
Configurations : 5,024,223
Atoms : 406,465,318
Elements : 56
Downloads : 378
Methods : DFT-rPBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-07-16
PropMolFlow_QM9_CNOFH_2025
Download Original Data Files 5.5 MB
Download Dataset Parquet Files 12.2 MB
Download Dataset XYZ Files 7.3 MB
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Description :
This DFT dataset is curated in response to the growing interest in property-guided molecule genaration using generative AI models. Typically, the prop...
Authors :
Cheng Zeng, Jirui Jin, George Karypis, Mark Transt...
Elements :
C, F, H, N, O
Configurations : 10,773
Atoms : 205,304
Elements : 5
Downloads : 331
Methods : DFT-B3LYP
Software : Gaussian 16
License : CC-BY-4.0
Date Added : 2025-06-30
OC20_IS2RES_val_ood_ads
Download Original Data Files 6.1 GB
Download Dataset Parquet Files 16.7 GB
Download Dataset XYZ Files 12.9 GB
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Description :
OC20_IS2RES_ood_ads is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed E...
Authors :
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...
Elements :
Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...
Configurations : 4,883,196
Atoms : 390,308,139
Elements : 56
Downloads : 297
Methods : DFT-rPBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-07-16
OC20_S2EF_train_2M
Download Original Data Files 3.6 GB
Download Dataset Parquet Files 6.5 GB
Download Dataset XYZ Files 4.9 GB
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Description :
OC20_S2EF_train_2M is the 2 million structure training subset of the OC20 Structure to Energy and Forces dataset. Features include potential energy, f...
Authors :
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...
Elements :
Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...
Configurations : 2,000,000
Atoms : 146,496,199
Elements : 56
Downloads : 279
Methods : DFT-rPBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-03-18
OC20_IS2RES_val_ood_cat
Download Original Data Files 6.4 GB
Download Dataset Parquet Files 17.4 GB
Download Dataset XYZ Files 13.5 GB
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Description :
OC20_IS2RES_val_ood_cat is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relax...
Authors :
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...
Elements :
Ag, Al, As, Au, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe, G...
Configurations : 5,151,015
Atoms : 411,767,380
Elements : 55
Downloads : 279
Methods : DFT-rPBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-07-16
Alexandria_geometry_optimization_paths_PBE_1D
Download Original Data Files 343.8 MB
Download Dataset Parquet Files 488.2 MB
Download Dataset XYZ Files 369.5 MB
Find on Hugging Face 🤗
Description :
The Alexandria Materials Database contains theoretical crystal structures in 1D, 2D and 3D discovered by machine learning approaches using DFT with PB...
Authors :
Jonathan Schmidt, Noah Hoffmann, Hai-Chen Wang, Pe...
Elements :
Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co...
Configurations : 614,833
Atoms : 6,062,475
Elements : 74
Downloads : 265
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2025-06-27
OC20_IS2RES_val_ood_both
Download Original Data Files 4.7 GB
Download Dataset Parquet Files 12.7 GB
Download Dataset XYZ Files 10.0 GB
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Description :
OC20_IS2RES_ood_ads is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed E...
Authors :
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...
Elements :
Ag, Al, As, Au, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe, G...
Configurations : 3,665,193
Atoms : 308,297,930
Elements : 55
Downloads : 257
Methods : DFT-rPBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-07-16
Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021
Download Original Data Files 16.6 GB
Download Dataset Parquet Files 5.7 GB
Download Dataset XYZ Files 6.2 GB
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Description :
This dataset contains data from eight AIMD simulations run in VASP to study electrochemical *CO-*CO coupling -- coupling of two *CO molecules -- at th...
Authors :
Henrik H. Kristoffersen, Karen Chan
Elements :
C, Cs, Cu, H, Li, O
Configurations : 1,671,061
Atoms : 226,245,754
Elements : 6
Downloads : 244
Methods : DFT-RPBE+D3
Software : VASP
License : CC-BY-SA-4.0
Date Added : 2023-04-17
Forces_are_not_enough
Download Original Data Files 4.5 GB
Download Dataset Parquet Files 939.2 MB
Download Dataset XYZ Files 809.5 MB
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Description :
Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine di...
Authors :
Xiang Fu, Zhenghao Wu, Wujie Wang, Tian Xie, Sinan...
Elements :
C, H, Li, N, O, P, S
Configurations : 294,980
Atoms : 23,733,532
Elements : 7
Downloads : 243
Methods : IP-AMBER-03, DFT-PBE
Software : DLPOLY, i-PI, VASP, GROMACS
License : CC-BY-4.0
Date Added : 2023-06-30
Matbench_mp_gap
Download Original Data Files 113.2 MB
Download Dataset Parquet Files 104.0 MB
Download Dataset XYZ Files 61.9 MB
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Description :
The Matbench_mp_gap dataset is a Matbench v0.1 test dataset for predicting DFT PBE band gap from structure, adapted from the Materials Project databas...
Authors :
Alexander Dunn, Qi Wang, Alex Ganose, Daniel Dopp,...
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 106,105
Atoms : 3,184,639
Elements : 84
Downloads : 223
Methods : DFT-PBE
Software : VASP
License : MIT
Date Added : 2024-01-04
OC20_S2EF_val_ood_cat
Download Original Data Files 1.7 GB
Download Dataset Parquet Files 3.2 GB
Download Dataset XYZ Files 2.5 GB
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Description :
OC20_S2EF_val_ood_cat is the out-of-domain validation set of the OC20 Structure to Energy and Forces (S2EF) dataset featuring unseen catalyst composit...
Authors :
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...
Elements :
Ag, Al, As, Au, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe, G...
Configurations : 999,809
Atoms : 74,059,718
Elements : 55
Downloads : 215
Methods : DFT-rPBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-07-16
OMat24_train_aimd_from_PBE_3000_nvt
Download Original Data Files 32.0 GB
Download Dataset Parquet Files 13.8 GB
Download Dataset XYZ Files 20.9 GB
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Description :
The aimd-from-PBE-3000-nvt training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) cal...
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 7,839,846
Atoms : 530,963,613
Elements : 86
Downloads : 199
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
Chig-AIMD_random_test
Download Original Data Files 9.3 GB
Download Dataset Parquet Files 1.6 GB
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Description :
Test configurations from the 'random' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We seque...
Authors :
Tong Wang, Xinheng He, Mingyu Li, Bin Shao, Tie-Ya...
Elements :
C, H, N, O
Configurations : 198,983
Atoms : 33,031,178
Elements : 4
Downloads : 190
Methods : DFT-M06-2X
Software : ORCA 4.2.1
License : CC-BY-4.0
Date Added : 2023-12-19
Open_Molecular_Crystals_2025_OMC25_train
Download Original Data Files 148.7 GB
Download Dataset Parquet Files 105.4 GB
Download Dataset XYZ Files 88.2 GB
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Description :
The training split of OMC25. Open Molecular Crystals 2025 (OMC25) is a molecular crystal dataset produced by Meta. The OE62 dataset was used as a sour...
Authors :
Vahe Gharakhanyan, Luis Barroso-Luque, Yi Yang, Mu...
Elements :
B, Br, C, Cl, F, H, I, N, O, P, S, Si
Configurations : 24,870,226
Atoms : 3,222,851,761
Elements : 12
Downloads : 186
Methods : DFT-PBE
Software : VASP 6.3
License : CC-BY-4.0
Date Added : 2025-10-07
Chig-AIMD_scaffold_train
Download Original Data Files 9.3 GB
Download Dataset Parquet Files 12.5 GB
Download Dataset XYZ Files 9.7 GB
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Description :
Training configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We...
Authors :
Tong Wang, Xinheng He, Mingyu Li, Bin Shao, Tie-Ya...
Elements :
C, H, N, O
Configurations : 1,592,662
Atoms : 264,381,892
Elements : 4
Downloads : 185
Methods : DFT-M06-2X
Software : ORCA 4.2.1
License : CC-BY-4.0
Date Added : 2023-12-19
OMat24_train_aimd_from_PBE_3000_npt
Download Original Data Files 24.8 GB
Download Dataset Parquet Files 20.7 GB
Download Dataset XYZ Files 16.2 GB
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Description :
The aimd-from-PBE-3000-npt training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) cal...
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Configurations : 6,076,290
Atoms : 411,540,573
Elements : 89
Downloads : 185
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
rMD17
Download Original Data Files 889.4 MB
Download Dataset Parquet Files 1.1 GB
Download Dataset XYZ Files 611.3 MB
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Description :
A dataset of 10 molecules (aspirin, azobenzene, benzene, ethanol, malonaldehyde, naphthalene, paracetamol, salicylic, toluene, uracil) with 100,000 st...
Authors :
Anders S. Christensen, O. Anatole von Lilienfeld
Elements :
C, H, N, O
Configurations : 999,906
Atoms : 15,598,381
Elements : 4
Downloads : 177
Methods : DFT-PBE
Software : ORCA 4.0.1
License : CC0-1.0
Date Added : 2023-01-25
OC20_S2EF_val_id
Download Original Data Files 1.8 GB
Download Dataset Parquet Files 3.2 GB
Download Dataset XYZ Files 2.4 GB
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Description :
OC20_S2EF_val_id is the ~1-million structure in-domain validation set of the OC20 Structure to Energy and Forces (S2EF) dataset. Features include ener...
Authors :
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...
Elements :
Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...
Configurations : 999,866
Atoms : 73,147,343
Elements : 56
Downloads : 174
Methods : DFT-rPBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-07-16
OMat24_train_rattled_relax
Download Original Data Files 10.6 GB
Download Dataset Parquet Files 7.4 GB
Download Dataset XYZ Files 5.0 GB
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Description :
The rattled-relax training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations...
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Configurations : 9,433,298
Atoms : 78,952,123
Elements : 87
Downloads : 173
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
JARVIS_CFID_OQMD
Download Original Data Files 2.6 GB
Download Dataset Parquet Files 3.3 GB
Download Dataset XYZ Files 50.9 MB
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Description :
The JARVIS_CFID_OQMD dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains con...
Authors :
Scott Kirklin, James E Saal, Bryce Meredig, Alex T...
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Other Links :
https://jarvis.nist.gov/
Configurations : 459,943
Atoms : 2,365,987
Elements : 89
Downloads : 171
Methods : DFT-PBE
Software : VASP
License : NIST-PD
Date Added : 2023-08-30
Chig-AIMD_random_train
Download Original Data Files 9.3 GB
Download Dataset Parquet Files 12.5 GB
Download Dataset XYZ Files 9.7 GB
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Description :
Training configurations from the 'random' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We s...
Authors :
Tong Wang, Xinheng He, Mingyu Li, Bin Shao, Tie-Ya...
Elements :
C, H, N, O
Configurations : 1,592,677
Atoms : 264,384,382
Elements : 4
Downloads : 168
Methods : DFT-M06-2X
Software : ORCA 4.2.1
License : CC-BY-4.0
Date Added : 2023-12-19
Matbench_mp_e_form
Download Original Data Files 137.8 MB
Download Dataset Parquet Files 128.3 MB
Download Dataset XYZ Files 76.1 MB
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Description :
Matbench v0.1 test dataset for predicting DFT formation energy from structure. Adapted from Materials Project database. Entries having formation energ...
Authors :
Alexander Dunn, Qi Wang, Alex Ganose, Daniel Dopp,...
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 132,741
Atoms : 3,869,238
Elements : 84
Downloads : 166
Methods : DFT-undefined
Software : VASP
License : MIT
Date Added : 2024-01-04
ANI-1x
Download Original Data Files 4.4 GB
Download Dataset Parquet Files 319.3 MB
Download Dataset XYZ Files 212.5 MB
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Description :
ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used...
Authors :
Justin S. Smith, Roman Zubatyuk, Benjamin Nebgen, ...
Elements :
C, H, N, O
Configurations : 308,645
Atoms : 5,229,919
Elements : 4
Downloads : 158
Methods : DFT-ωB97X
Software : Gaussian 09
License : CC-BY-4.0
Date Added : 2023-12-07
COMP6v2-B973c-def2mTZVP
Download Original Data Files 129.8 MB
Download Dataset Parquet Files 299.7 MB
Download Dataset XYZ Files 145.3 MB
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Description :
COMP6v2-B973c-def2mTZVP is the portion of COMP6v2 calculated at the B973c/def2mTZVP level of theory. COmprehensive Machine-learning Potential (COMP6) ...
Authors :
Kate Huddleston, Roman Zubatyuk, Justin Smith, Adr...
Elements :
C, Cl, F, H, N, O, S
Configurations : 156,317
Atoms : 3,785,763
Elements : 7
Downloads : 156
Methods : DFT-B973c
Software : ORCA 4.2.1
License : CC-BY-4.0
Date Added : 2024-04-10
OMol25_train_neutral
Download Original Data Files 107.7 GB
Download Dataset Parquet Files 55.2 GB
Download Dataset XYZ Files 32.9 GB
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Description :
The Train neutral set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, m...
Authors :
Daniel S. Levine, Muhammed Shuaibi, Evan Walter Cl...
Elements :
B, Br, C, Ca, Cl, F, H, I, K, Li, Mg, N, Na, O, P, S, Si
Configurations : 34,335,828
Atoms : 929,562,799
Elements : 17
Downloads : 154
Methods : DFT-ωB97M-V
Software : ORCA
License : CC-BY-4.0
Date Added : 2025-06-30
WS22_sma
Download Original Data Files 88.5 MB
Download Dataset Parquet Files 145.8 MB
Download Dataset XYZ Files 82.1 MB
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Description :
Configurations of sma from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries ...
Authors :
Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mari...
Elements :
C, H, N, O
Configurations : 120,028
Atoms : 2,280,532
Elements : 4
Downloads : 150
Methods : DFT-PBE0
Software : Gaussian 09
License : CC-BY-4.0
Date Added : 2023-08-02
OMol25_neutral_validation
Download Original Data Files 124.6 MB
Download Dataset Parquet Files 72.2 MB
Download Dataset XYZ Files 42.4 MB
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Description :
The neutral validation set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecul...
Authors :
Daniel S. Levine, Muhammed Shuaibi, Evan Walter Cl...
Elements :
B, Br, C, Ca, Cl, F, H, I, K, Li, Mg, N, Na, O, P, S, Si
Configurations : 27,697
Atoms : 1,238,644
Elements : 17
Downloads : 147
Methods : DFT-ωB97M-V
Software : ORCA
License : CC-BY-4.0
Date Added : 2025-06-30
QM-22_n-tetradecane_train
Download Original Data Files 303.0 MB
Download Dataset Parquet Files 472.4 MB
Download Dataset XYZ Files 400.9 MB
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Description :
The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset,...
Authors :
Chen Qu, Paul L. Houston, Thomas Allison, Barry I....
Elements :
C, H
Configurations : 253,646
Atoms : 11,160,424
Elements : 2
Downloads : 145
Methods : DFT-B3LYP
Software : Gaussian 16
License : Apache-2.0
Date Added : 2025-07-02
JARVIS_QE_TB
Download Original Data Files 165.3 MB
Download Dataset Parquet Files 413.1 MB
Download Dataset XYZ Files 208.1 MB
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Description :
The QE-TB dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurati...
Authors :
Kevin F. Garrity, Kamal Choudhary
Elements :
Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Cl, Co, Cr...
Configurations : 829,576
Atoms : 2,578,920
Elements : 64
Downloads : 143
Methods : DFT-PBEsol
Software : Quantum ESPRESSO
License : CC-BY-4.0
Date Added : 2023-08-16
QM-22_Acetaldehyde_singlet
Download Original Data Files 24.1 MB
Download Dataset Parquet Files 77.0 MB
Download Dataset XYZ Files 34.5 MB
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Description :
The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules o...
Authors :
Yong-Chang Han, Benjamin C. Shepler, Joel M. Bowma...
Elements :
C, H, O
Configurations : 202,518
Atoms : 1,417,626
Elements : 3
Downloads : 141
Methods : CCSD(T), MRCI
Software : MOLPRO
License : Apache-2.0
Date Added : 2025-07-02
OC22-S2EF-Validation-in-domain
Download Original Data Files 9.4 GB
Download Dataset Parquet Files 1.5 GB
Download Dataset XYZ Files 1.1 GB
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Description :
In-domain validation configurations for the structure to total energy and forces (S2EF) task of OC22. Open Catalyst 2022 (OC22) is a database of train...
Authors :
Richard Tran, Janice Lan, Muhammed Shuaibi, Brando...
Elements :
Ag, Al, As, Au, Ba, Be, Bi, C, Ca, Cd, Ce, Co, Cr, Cs, C...
Configurations : 405,444
Atoms : 31,860,942
Elements : 57
Downloads : 138
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2023-03-16
sAlex_validation
Download Original Data Files 393.0 MB
Download Dataset Parquet Files 356.1 MB
Download Dataset XYZ Files 244.4 MB
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Description :
The validation split of sAlex. sAlex is a subsample of the Alexandria dataset that was used to fine tune the OMat24 (Open Materials 2024) models. From...
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 547,885
Atoms : 5,670,890
Elements : 86
Downloads : 138
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
QM-22_n-syn-CH3CHOO
Download Original Data Files 16.8 MB
Download Dataset Parquet Files 62.9 MB
Download Dataset XYZ Files 30.2 MB
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Description :
The n-syn-CH3CHOO set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 at...
Authors :
Nathanael M. Kidwell, Hongwei Li, Xiaohong Wang, J...
Elements :
C, H, O
Configurations : 159,474
Atoms : 1,275,792
Elements : 3
Downloads : 133
Methods : CCSD(T)-F12b
Software : MOLPRO, MOLCAS
License : Apache-2.0
Date Added : 2025-07-02
JARVIS_Open_Catalyst_All
Download Original Data Files 434.4 MB
Download Dataset Parquet Files 391.1 MB
Download Dataset XYZ Files 490.7 MB
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Description :
The JARVIS_Open_Catalyst_All dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset c...
Authors :
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...
Elements :
Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...
Configurations : 485,236
Atoms : 37,726,627
Elements : 56
Downloads : 133
Methods : DFT-rPBE
Software : VASP
License : NIST-PD
Date Added : 2023-09-13
QM-22_Glycine
Download Original Data Files 20.7 MB
Download Dataset Parquet Files 44.5 MB
Download Dataset XYZ Files 29.1 MB
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Description :
The Glycine set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher to...
Authors :
Joel M. Bowman, Jeffrey Li, Chen Qu, Riccardo Cont...
Elements :
C, H, N, O
Configurations : 70,099
Atoms : 700,990
Elements : 4
Downloads : 132
Methods : DFT-B3LYP
Software : MOLPRO
License : Apache-2.0
Date Added : 2025-07-01
Alex_MP-20_validation
Download Original Data Files 23.9 MB
Download Dataset Parquet Files 86.1 MB
Download Dataset XYZ Files 33.9 MB
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Description :
The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Projec...
Authors :
Claudio Zeni, Robert Pinsler, Daniel Zügner, Andre...
Elements :
Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co...
Configurations : 67,521
Atoms : 647,222
Elements : 76
Downloads : 131
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2025-07-10
JARVIS_OQMD_no_CFID
Download Original Data Files 47.3 MB
Download Dataset Parquet Files 357.8 MB
Download Dataset XYZ Files 113.4 MB
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Description :
The JARVIS_OQMD_no_CFID dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains ...
Authors :
Scott Kirklin, James E Saal, Bryce Meredig, Alex T...
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Other Links :
https://jarvis.nist.gov/
Configurations : 811,368
Atoms : 5,015,282
Elements : 89
Downloads : 129
Methods : DFT-PBE
Software : VASP
License : NIST-PD
Date Added : 2023-08-30
ANI-1
Download Original Data Files 4.8 GB
Download Dataset Parquet Files 13.3 GB
Download Dataset XYZ Files 8.2 GB
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Description :
ANI-1 is a dataset of 20 million conformations with calculated non-equilibrium energy values. The conformations are based on a subset of the GDB-11 da...
Authors :
Justin S. Smith, Olexandr Isayev, Adrian E. Roitbe...
Elements :
C, H, N, O
Configurations : 24,389,594
Atoms : 392,138,641
Elements : 4
Downloads : 129
Methods : DFT-ωB97X
Software : Gaussian 09
License : CC-BY-4.0
Date Added : 2024-04-18
QM-22_n-tetradecane_test
Download Original Data Files 140.4 MB
Download Dataset Parquet Files 178.0 MB
Download Dataset XYZ Files 174.1 MB
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Description :
The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 ...
Authors :
Chen Qu, Paul L. Houston, Thomas Allison, Barry I....
Elements :
C, H
Configurations : 89,648
Atoms : 5,375,749
Elements : 2
Downloads : 126
Methods : DFT-B3LYP
Software : Gaussian 16
License : Apache-2.0
Date Added : 2025-07-02
Materials_Project
Download Original Data Files 5.4 GB
Download Dataset Parquet Files 10.6 GB
Download Dataset XYZ Files 7.0 GB
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Description :
Configurations from the Materials Project database: an online resource with the goal of computing properties of all inorganic materials.
Authors :
Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, We...
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Configurations : 6,125,462
Atoms : 194,446,050
Elements : 89
Downloads : 125
Methods : DFT-R2SCAN, DFT-PBEsol, DFT-SCAN, DFT-GGA+U, DFT-GGA
Software : VASP
License : CC-BY-4.0
Date Added : 2023-10-26
OMat24_train_aimd_from_PBE_1000_npt
Download Original Data Files 23.4 GB
Download Dataset Parquet Files 16.1 GB
Download Dataset XYZ Files 11.0 GB
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Description :
The aimd-from-PBE-1000-npt training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) cal...
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Configurations : 21,269,486
Atoms : 179,930,890
Elements : 89
Downloads : 123
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
OMat24_train_rattled_1000
Download Original Data Files 19.2 GB
Download Dataset Parquet Files 11.7 GB
Download Dataset XYZ Files 8.7 GB
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Description :
The rattled-1000 training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations....
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Configurations : 11,388,475
Atoms : 161,511,768
Elements : 89
Downloads : 122
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
ANI-2x-wB97X-631Gd
Download Original Data Files 143.9 MB
Download Dataset Parquet Files 12.9 GB
Download Dataset XYZ Files 5.9 GB
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Description :
ANI-2x-wB97X-631Gd is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 to 63 atoms in size containing H, ...
Authors :
Kate Huddleston, Roman Zubatyuk, Justin Smith, Adr...
Elements :
C, Cl, F, H, N, O, S
Configurations : 9,650,934
Atoms : 146,725,202
Elements : 7
Downloads : 121
Methods : DFT-ωB97X
Software : Gaussian 09
License : CC-BY-4.0
Date Added : 2024-03-18
Alex_MP-20_test
Download Original Data Files 24.2 MB
Download Dataset Parquet Files 41.7 MB
Download Dataset XYZ Files 17.0 MB
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Description :
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020...
Authors :
Claudio Zeni, Robert Pinsler, Daniel Zügner, Andre...
Elements :
Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co...
Configurations : 67,521
Atoms : 647,769
Elements : 76
Downloads : 121
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2025-07-10
ANI-2x-wB97MV-def2TZVPP
Download Original Data Files 2.0 GB
Download Dataset Parquet Files 9.7 GB
Download Dataset XYZ Files 3.3 GB
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Description :
ANI-2x-wB97MV-def2TZVPP is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 to 63 atoms in size containin...
Authors :
Kate Huddleston, Roman Zubatyuk, Justin Smith, Adr...
Elements :
C, Cl, F, H, N, O, S
Configurations : 9,649,797
Atoms : 146,703,867
Elements : 7
Downloads : 118
Methods : DFT-ωB97M-V
Software : ORCA 4.2.1
License : CC-BY-4.0
Date Added : 2024-03-18
rQM9
Download Original Data Files 31.0 MB
Download Dataset Parquet Files 75.3 MB
Download Dataset XYZ Files 33.4 MB
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Description :
133885 molecular structures from the QM9 with revised bond and charges in the SDF format. Bond information can be gathered from the metadata column of...
Authors :
Cheng Zeng, Jirui Jin, George Karypis, Mark Transt...
Elements :
C, F, H, N, O
Configurations : 133,885
Atoms : 2,407,753
Elements : 5
Downloads : 117
Methods : DFT-B3LYP
Software : Gaussian 09
License : CC-BY-4.0
Date Added : 2025-10-06
COMP6v2-wB97MV-def2TZVPP
Download Original Data Files 45.3 MB
Download Dataset Parquet Files 208.6 MB
Download Dataset XYZ Files 77.8 MB
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Description :
COMP6v2-wB97MV-def2TZVPP is the portion of COMP6v2 calculated at the wB97MV/def2TZVPP level of theory. COmprehensive Machine-learning Potential (COMP6...
Authors :
Kate Huddleston, Roman Zubatyuk, Justin Smith, Adr...
Elements :
C, Cl, F, H, N, O, S
Configurations : 156,338
Atoms : 3,786,615
Elements : 7
Downloads : 117
Methods : DFT-ωB97M-V
Software : ORCA 4.2.1
License : CC-BY-4.0
Date Added : 2024-04-10
JARVIS-Polymer-Genome
Download Original Data Files 463.6 KB
Download Dataset Parquet Files 1.8 MB
Download Dataset XYZ Files 1.5 MB
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Description :
The JARVIS-Polymer-Genome dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contain...
Authors :
Tran Doan Huan, Arun Mannodi-Kanakkithodi, Chiho K...
Elements :
Al, C, Ca, Cd, Cl, F, H, Hf, Mg, N, O, Pb, S, Sn, Ti, Zn...
Configurations : 1,073
Atoms : 34,441
Elements : 17
Downloads : 115
Methods : DFT-rPW86, DFT-HSE06
Software : VASP
License : CC-BY-4.0
Date Added : 2023-08-25
WS22_nitrophenol
Download Original Data Files 71.6 MB
Download Dataset Parquet Files 125.9 MB
Download Dataset XYZ Files 66.5 MB
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Description :
Configurations of nitrophenol from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geo...
Authors :
Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mari...
Elements :
C, H, N, O
Configurations : 119,995
Atoms : 1,799,925
Elements : 4
Downloads : 114
Methods : DFT-PBE0
Software : Gaussian 09
License : CC-BY-4.0
Date Added : 2023-08-02
ANI-2x-wB97MD3BJ-def2TZVPP
Download Original Data Files 4.3 GB
Download Dataset Parquet Files 9.7 GB
Download Dataset XYZ Files 3.3 GB
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Description :
ANI-2x-wB97MD3BJ-def2TZVPP is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 to 63 atoms in size contai...
Authors :
Kate Huddleston, Roman Zubatyuk, Justin Smith, Adr...
Elements :
C, Cl, F, H, N, O, S
Configurations : 9,649,788
Atoms : 146,703,426
Elements : 7
Downloads : 113
Methods : DFT-ωB97M+D3(BJ)
Software : ORCA 4.2.1
License : CC-BY-4.0
Date Added : 2024-03-18
OMat24_train_aimd_from_PBE_1000_nvt
Download Original Data Files 22.2 GB
Download Dataset Parquet Files 15.2 GB
Download Dataset XYZ Files 10.4 GB
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Description :
The aimd-from-PBE-1000-nvt training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) cal...
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 20,256,650
Atoms : 169,879,539
Elements : 86
Downloads : 113
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
AENET_liquid_water_dataset_JCP2021
Download Original Data Files 60.6 MB
Download Dataset Parquet Files 84.7 MB
Download Dataset XYZ Files 70.3 MB
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Description :
The water data set comprises energies and forces of 9,189 condensed-phase structures. The data was obtained in an iterative procedure described in det...
Authors :
Michael S. Chen, Tobias Morawietz, Thomas E. Markl...
Elements :
H, O
Configurations : 9,188
Atoms : 1,788,096
Elements : 2
Downloads : 113
Methods : DFT-revPBE+D3
Software : CP2K
License : CC-BY-4.0
Date Added : 2024-03-27
ANI-2x-B973c-def2mTZVP
Download Original Data Files 4.9 GB
Download Dataset Parquet Files 13.3 GB
Download Dataset XYZ Files 6.0 GB
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Description :
ANI-2x-B973c-def2mTZVP is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 to 63 atoms in size containing...
Authors :
Kate Huddleston, Roman Zubatyuk, Justin Smith, Adr...
Elements :
C, Cl, F, H, N, O, S
Configurations : 9,642,825
Atoms : 146,644,476
Elements : 7
Downloads : 112
Methods : DFT-B973c
Software : ORCA 4.2.1
License : CC-BY-4.0
Date Added : 2024-03-18
OC22-S2EF-Train
Download Original Data Files 9.4 GB
Download Dataset Parquet Files 32.3 GB
Download Dataset XYZ Files 24.0 GB
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Description :
Training configurations for the structure to total energy and forces task (S2EF) of OC22. Open Catalyst 2022 (OC22) is a database of training trajecto...
Authors :
Richard Tran, Janice Lan, Muhammed Shuaibi, Brando...
Elements :
Ag, Al, As, Au, Ba, Be, Bi, C, Ca, Cd, Ce, Co, Cr, Cs, C...
Configurations : 8,356,688
Atoms : 668,033,119
Elements : 57
Downloads : 111
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2023-03-16
ANI-2x-wB97X-def2TZVPP
Download Original Data Files 5.2 GB
Download Dataset Parquet Files 10.3 GB
Download Dataset XYZ Files 2.7 GB
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Description :
ANI-2x-wB97X-def2TZVPP is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 to 63 atoms in size containing...
Authors :
Christian Devereux, Justin S. Smith, Kate K. Huddl...
Elements :
C, Cl, F, H, N, O, S
Configurations : 8,481,522
Atoms : 127,828,812
Elements : 7
Downloads : 107
Methods : DFT-ωB97X
Software : ORCA 4.2.1
License : CC-BY-4.0
Date Added : 2025-08-06
QM-22_Acetaldehyde_triplet
Download Original Data Files 5.6 MB
Download Dataset Parquet Files 19.3 MB
Download Dataset XYZ Files 8.7 MB
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Description :
The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-1...
Authors :
Bina Fu, Yong-Chang Han, Joel M. Bowman, Luca Ange...
Elements :
C, H, O
Configurations : 51,530
Atoms : 360,710
Elements : 3
Downloads : 106
Methods : CCSD(T)
Software : MOLPRO
License : Apache-2.0
Date Added : 2025-07-02
ISO17_NC_2017
Download Original Data Files 634.8 MB
Download Dataset Parquet Files 702.9 MB
Download Dataset XYZ Files 461.9 MB
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Description :
129 molecules of composition C7O2H10 from the QM9 dataset with 5000 conformational geometries apiece. Molecular dynamics data was simulated using the ...
Authors :
Jonathan Vandermause, Yu Xie, Jin Soo Lim, Cameron...
Elements :
C, H, O
Configurations : 640,791
Atoms : 12,175,029
Elements : 3
Downloads : 104
Methods : DFT-PBE+TS
Software : FHI-aims
License : CC0-1.0
Date Added : 2023-01-30
sAlex_train
Download Original Data Files 7.5 GB
Download Dataset Parquet Files 6.9 GB
Download Dataset XYZ Files 4.6 GB
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Description :
The training split of sAlex. sAlex is a subsample of the Alexandria dataset that was used to fine tune the OMat24 (Open Materials 2024) models. From t...
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Configurations : 10,345,613
Atoms : 106,888,622
Elements : 89
Downloads : 104
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
MD22_AT_AT_CG_CG
Download Original Data Files 26.0 MB
Download Dataset Parquet Files 44.9 MB
Download Dataset XYZ Files 39.7 MB
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Description :
Dataset containing MD trajectories of AT-AT-CG-CG DNA base pairs from the MD22 benchmark set. MD22 represents a collection of datasets in a benchmark ...
Authors :
Stefan Chmiela, Valentin Vassilev-Galindo, Oliver ...
Elements :
C, H, N, O
Source Data : http://sgdml.org/
Configurations : 10,153
Atoms : 1,198,054
Elements : 4
Downloads : 103
Methods : DFT-PBE+MBE
Software : FHI-aims
License : CC0-1.0
Date Added : 2023-10-07
QM-22_H2CO_to_cis_and_trans_HCOH
Download Original Data Files 2.3 MB
Download Dataset Parquet Files 11.5 MB
Download Dataset XYZ Files 4.0 MB
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Description :
The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at t...
Authors :
Chen Qu, Qi Yu, Brian L. Van Hoozen Jr, Joel M. Bo...
Elements :
C, H, O
Configurations : 34,750
Atoms : 139,000
Elements : 3
Downloads : 101
Methods : MRCI
Software : MOLPRO
License : Apache-2.0
Date Added : 2025-07-02
QM-22_Hydronium
Download Original Data Files 2.2 MB
Download Dataset Parquet Files 10.5 MB
Download Dataset XYZ Files 3.8 MB
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Description :
The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms,...
Authors :
Chen Qu, Qi Yu, Brian L. Van Hoozen Jr, Joel M. Bo...
Elements :
H, O
Configurations : 32,141
Atoms : 128,564
Elements : 2
Downloads : 101
Methods : CCSD(T), MRCI
Software : MOLPRO
License : Apache-2.0
Date Added : 2025-07-02
QM-22_Malonaldehyde
Download Original Data Files 2.1 MB
Download Dataset Parquet Files 5.2 MB
Download Dataset XYZ Files 2.3 MB
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Description :
The Malonaldehyde set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, ...
Authors :
Yimin Wang, Bastiaan J. Braams, Joel M. Bowman, St...
Elements :
C, H, O
Configurations : 11,145
Atoms : 100,305
Elements : 3
Downloads : 99
Methods : CCSD(T)
Software : MOLPRO
License : Apache-2.0
Date Added : 2025-07-01
QM-22_Ethanol
Download Original Data Files 2.8 MB
Download Dataset Parquet Files 7.1 MB
Download Dataset XYZ Files 4.1 MB
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Description :
The Ethanol set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher to...
Authors :
Joel M. Bowman, Chen Qu, Riccardo Conte, Apurba Na...
Elements :
C, H, O
Configurations : 11,011
Atoms : 99,099
Elements : 3
Downloads : 98
Methods : DFT-B3LYP
Software : Gaussian 16
License : Apache-2.0
Date Added : 2025-07-01
COMP6v2-wB97MD3BJ-def2TZVPP
Download Original Data Files 172.9 MB
Download Dataset Parquet Files 108.9 MB
Download Dataset XYZ Files 76.8 MB
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Description :
COMP6v2-wB97MD3BJ-def2TZVPP is the portion of COMP6v2 calculated at the wB97MD3BJ/def2TZVPP level of theory. COmprehensive Machine-learning Potential ...
Authors :
Kate Huddleston, Roman Zubatyuk, Justin Smith, Adr...
Elements :
C, Cl, F, H, N, O, S
Configurations : 156,353
Atoms : 3,787,055
Elements : 7
Downloads : 98
Methods : DFT-ωB97M-V
Software : ORCA 4.2.1
License : CC-BY-4.0
Date Added : 2024-09-28
23-Single-Element-DNPs_RSCDD_2023-Ag
Download Original Data Files 15.9 MB
Download Dataset Parquet Files 4.2 MB
Download Dataset XYZ Files 4.3 MB
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Description :
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
Ag
Configurations : 3,654
Atoms : 99,918
Elements : 1
Downloads : 98
Methods : DFT-PBE
Software : VASP
License : GPL-3.0-only
Date Added : 2023-10-09
DeePMD_SE
Download Original Data Files 585.7 MB
Download Dataset Parquet Files 639.2 MB
Download Dataset XYZ Files 711.7 MB
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Description :
127,000 configurations from a dataset used to benchmark and train a modified DeePMD model called DeepPot-SE, or Deep Potential - Smooth Edition
Authors :
Linfeng Zhang, Jiequn Han, Han Wang, Wissam A. Sai...
Elements :
Al, C, Co, Cr, Cu, Fe, Ge, H, Mn, Mo, N, Ni, O, Pt, S, S...
Configurations : 126,631
Atoms : 26,210,897
Elements : 17
Downloads : 97
Methods : DFT-PBE
Software : CP2K, Quantum ESPRESSO
License : LGPL-3.0-only
Date Added : 2023-06-30
JARVIS_DFT_3D_8_18_2021
Download Original Data Files 23.8 MB
Download Dataset Parquet Files 40.2 MB
Download Dataset XYZ Files 14.3 MB
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Description :
The JARVIS_DFT_3D_8_18_2021 dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset co...
Authors :
Kamal Choudhary, Kevin F. Garrity, Andrew C. E. Re...
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Other Links :
https://jarvis.nist.gov/
Configurations : 47,036
Atoms : 465,994
Elements : 89
Downloads : 95
Methods : DFT-optB88-vdW, DFT-TBmBJ
Software : VASP
License : NIST-PD
Date Added : 2023-09-13
QM-22_N-methyl_acetamide
Download Original Data Files 1.9 MB
Download Dataset Parquet Files 4.0 MB
Download Dataset XYZ Files 3.0 MB
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Description :
The N-methyl acetamide set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run a...
Authors :
Apurba Nandi, Chen Qu, Joel M. Bowman
Elements :
C, H, N, O
Configurations : 6,607
Atoms : 79,284
Elements : 4
Downloads : 92
Methods : DFT-B3LYP
Software : MOLPRO
License : Apache-2.0
Date Added : 2025-07-01
JARVIS-QM9-DGL
Download Original Data Files 59.7 MB
Download Dataset Parquet Files 83.2 MB
Download Dataset XYZ Files 49.6 MB
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Description :
The JARVIS-QM9-DGL dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains confi...
Authors :
Raghunathan Ramakrishnan, Pavlo O. Dral, Matthias ...
Elements :
C, F, H, N, O
Configurations : 130,831
Atoms : 2,358,210
Elements : 5
Downloads : 91
Methods : DFT-B3LYP
Software : Gaussian 09
License : CC-BY-4.0
Date Added : 2023-09-13
QM-22_OCHCO_cation
Download Original Data Files 475.1 KB
Download Dataset Parquet Files 2.3 MB
Download Dataset XYZ Files 903.8 KB
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Description :
The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, d...
Authors :
Chen Qu, Qi Yu, Brian L. Van Hoozen Jr, Joel M. Bo...
Elements :
C, H, O
Configurations : 7,800
Atoms : 39,000
Elements : 3
Downloads : 89
Methods : CCSD(T)
Software : MOLPRO
License : Apache-2.0
Date Added : 2025-07-02
QM-22_Tropolone
Download Original Data Files 2.8 MB
Download Dataset Parquet Files 5.9 MB
Download Dataset XYZ Files 3.8 MB
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Description :
The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher ...
Authors :
Joel M. Bowman, Chen Qu, Riccardo Conte, Apurba Na...
Elements :
C, H, O
Configurations : 6,768
Atoms : 101,520
Elements : 3
Downloads : 89
Methods : DFT-B3LYP
Software : Gaussian 16
License : Apache-2.0
Date Added : 2025-07-01
QM-22_Methane
Download Original Data Files 1.2 MB
Download Dataset Parquet Files 4.1 MB
Download Dataset XYZ Files 2.1 MB
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Description :
The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher to...
Authors :
Apurba Nandi, Chen Qu, Joel M. Bowman
Elements :
C, H
Configurations : 9,000
Atoms : 45,000
Elements : 2
Downloads : 87
Methods : DFT-B3LYP
Software : MOLPRO
License : Apache-2.0
Date Added : 2025-07-01
Alex_MP-20_train
Download Original Data Files 191.5 MB
Download Dataset Parquet Files 325.3 MB
Download Dataset XYZ Files 135.5 MB
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Description :
The train split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 202...
Authors :
Claudio Zeni, Robert Pinsler, Daniel Zügner, Andre...
Elements :
Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co...
Configurations : 540,162
Atoms : 5,184,565
Elements : 76
Downloads : 83
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2025-07-10
MD22_Ac_Ala3_NHMe
Download Original Data Files 78.4 MB
Download Dataset Parquet Files 147.0 MB
Download Dataset XYZ Files 121.1 MB
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Description :
Dataset containing MD trajectories of the 42-atom tetrapeptide Ac-Ala3-NHMe from the MD22 benchmark set. MD22 represents a collection of datasets in a...
Authors :
Stefan Chmiela, Valentin Vassilev-Galindo, Oliver ...
Elements :
C, H, N, O
Source Data : http://sgdml.org/
Configurations : 85,099
Atoms : 3,574,158
Elements : 4
Downloads : 81
Methods : DFT-PBE+MBE
Software : FHI-aims
License : CC0-1.0
Date Added : 2023-10-07
OC20_S2EF_train_200K
Download Original Data Files 359.7 MB
Download Dataset Parquet Files 649.8 MB
Download Dataset XYZ Files 494.9 MB
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Description :
OC20_S2EF_train_200K is the 200K training split of the OC20 Structure to Energy and Forces (S2EF) task.
Authors :
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...
Elements :
Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...
Configurations : 200,000
Atoms : 14,631,937
Elements : 56
Downloads : 78
Methods : DFT-rPBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-03-12
HEA25S_high_entropy_alloys
Download Original Data Files 17.7 MB
Download Dataset Parquet Files 27.1 MB
Download Dataset XYZ Files 22.0 MB
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Description :
Dataset from "Surface segregation in high-entropy alloys from alchemical machine learning: dataset HEA25S". Includes 10000 bulk HEA structures (Datase...
Authors :
Arslan Mazitov, Maximilian A. Springer, Nataliya L...
Elements :
Ag, Au, Co, Cr, Cu, Fe, Hf, Ir, Lu, Mn, Mo, Nb, Ni, Pd, ...
Configurations : 15,004
Atoms : 633,387
Elements : 25
Downloads : 78
Methods : DFT-PBEsol
Software : VASP
License : CC-BY-4.0
Date Added : 2024-02-13
COLL_train
Download Original Data Files 37.1 MB
Download Dataset Parquet Files 86.9 MB
Download Dataset XYZ Files 53.3 MB
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Description :
Training set from COLL. Consists of configurations taken from molecular collisions of different small organic molecules. Energies and forces for 140,0...
Authors :
Johannes Gasteiger, Shankari Giri, Johannes T. Mar...
Elements :
C, H, O
Configurations : 119,965
Atoms : 1,225,234
Elements : 3
Downloads : 77
Methods : DFT-revPBE+D3
Software : ORCA
License : CC-BY-4.0
Date Added : 2023-10-07
JARVIS_C2DB
Download Original Data Files 4.9 MB
Download Dataset Parquet Files 2.0 MB
Download Dataset XYZ Files 681.0 KB
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Description :
The JARVIS-C2DB dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains configura...
Authors :
Sten Haastrup, Mikkel Strange, Mohnish Pandey, Tho...
Elements :
Ag, Al, As, Au, B, Ba, Bi, Br, C, Ca, Cd, Cl, Co, Cr, Cs...
Other Links :
https://jarvis.nist.gov/
Configurations : 3,520
Atoms : 17,990
Elements : 61
Downloads : 77
Methods : DFT-PBE
Software : GPAW
License : CC-BY-4.0
Date Added : 2023-08-25
23-Single-Element-DNPs_RSCDD_2023-Al
Download Original Data Files 23.6 MB
Download Dataset Parquet Files 3.4 MB
Download Dataset XYZ Files 3.5 MB
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Description :
Configurations of Al from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
Al
Configurations : 2,537
Atoms : 86,924
Elements : 1
Downloads : 75
Methods : DFT-PBE
Software : VASP
License : GPL-3.0-only
Date Added : 2023-10-09
SAIT_semiconductors_ACS_2023_HfO_raw
Download Original Data Files 485.9 MB
Download Dataset Parquet Files 858.6 MB
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Description :
Structures from the SAIT_semiconductors_ACS_2023_HfO dataset, separated into crystal, out-of-domain, and random (generated by randomly distributing 32...
Authors :
Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, ...
Elements :
Hf, O
Configurations : 191,973
Atoms : 18,429,408
Elements : 2
Downloads : 71
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-01-10
OC22-S2EF-Validation-out-of-domain
Download Original Data Files 9.4 GB
Download Dataset Parquet Files 1.7 GB
Download Dataset XYZ Files 1.3 GB
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Description :
Out-of-domain validation configurations for the structure to total energy and forces (S2EF) task of OC22. Open Catalyst 2022 (OC22) is a database of t...
Authors :
Richard Tran, Janice Lan, Muhammed Shuaibi, Brando...
Elements :
Au, Ba, Be, Bi, C, Ca, Cd, Ce, Co, Cr, Cs, Cu, Fe, Ga, G...
Configurations : 457,249
Atoms : 36,937,329
Elements : 52
Downloads : 71
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2023-03-16
Hessian_QM9
Download Original Data Files 6.3 GB
Download Dataset Parquet Files 152.2 MB
Download Dataset XYZ Files 96.5 MB
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Description :
Hessian QM9 is the first database of equilibrium configurations and numerical Hessian matrices, consisting of 41,645 molecules from the QM9 dataset at...
Authors :
Nicholas J. Williams, Lara Kabalan, Ljiljana Stoja...
Elements :
C, F, H, N, O
Configurations : 166,580
Atoms : 3,063,848
Elements : 5
Downloads : 70
Methods : DFT-ωB97X
Software : NWChem
License : CC0
Date Added : 2025-08-05
Chig-AIMD_scaffold_test
Download Original Data Files 9.3 GB
Download Dataset Parquet Files 1.6 GB
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Description :
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We seq...
Authors :
Tong Wang, Xinheng He, Mingyu Li, Bin Shao, Tie-Ya...
Elements :
C, H, N, O
Configurations : 198,977
Atoms : 33,030,182
Elements : 4
Downloads : 68
Methods : DFT-M06-2X
Software : ORCA 4.2.1
License : CC-BY-4.0
Date Added : 2023-12-19
reactive_hydrogen_ACS_2023
Download Original Data Files 883.7 MB
Download Dataset Parquet Files 7.8 MB
Download Dataset XYZ Files 5.8 MB
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Description :
This dataset contains structures of Cu, including Cu(111), Cu(100), Cu(110), and Cu(211). Slab settings are as follows: 3 x 3, 6-layered slabs for Cu(...
Authors :
Wojciech G. Stark, Julia Westermayr, Oscar A. Doug...
Elements :
Cu, H
Configurations : 3,413
Atoms : 191,104
Elements : 2
Downloads : 67
Methods : DFT-SRP48
Software : FHI-aims
License : CC-BY-4.0
Date Added : 2024-01-04
CrCoNi_Cao_2022
Download Original Data Files 2.4 MB
Download Dataset Parquet Files 3.9 MB
Download Dataset XYZ Files 3.3 MB
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Description :
Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short...
Authors :
Yifan Cao, Killian Sheriff, Rodrigo Freitas
Elements :
Co, Cr, Ni
Configurations : 1,257
Atoms : 108,684
Elements : 3
Downloads : 65
Methods : DFT-PBE
Software : VASP 6.2.1
License : MIT
Date Added : 2024-09-28
Carbon_X
Download Original Data Files 112.5 KB
Download Dataset Parquet Files 312.5 KB
Download Dataset XYZ Files 97.5 KB
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Description :
This dataset is a companion dataset to Carbon-24 Unique. Carbon X contains 480 carbon structures of duplicates which have the same cell shape and same...
Authors :
Maya M. Martirossyan, Thomas Egg, Philipp Hoellmer...
Elements :
C
Configurations : 480
Atoms : 2,880
Elements : 1
Downloads : 62
Methods : DFT-PBE
Software : CASTEP
License : CC-BY-4.0
Date Added : 2025-10-21
GFN-xTB_JCIM_2021
Download Original Data Files 175.2 MB
Download Dataset Parquet Files 254.5 MB
Download Dataset XYZ Files 80.2 MB
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Description :
10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE.
Authors :
Leonid Komissarov, Toon Verstraelen
Elements :
Br, C, Cl, F, H, N, O, P, S, Si
Configurations : 157,348
Atoms : 4,021,653
Elements : 10
Downloads : 62
Methods : DFT-revPBE
Software : ADF
License : GPL-3.0
Date Added : 2023-01-30
SAIT_semiconductors_ACS_2023_HfO_out-of-domain
Download Original Data Files 19.6 MB
Download Dataset Parquet Files 31.9 MB
Download Dataset XYZ Files 25.3 MB
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Description :
Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors ...
Authors :
Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, ...
Elements :
Hf, O
Configurations : 6,996
Atoms : 671,616
Elements : 2
Downloads : 62
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-01-10
AENET_amorphous_LiSi_JCP2021
Download Original Data Files 87.3 MB
Download Dataset Parquet Files 134.7 MB
Download Dataset XYZ Files 121.3 MB
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Description :
The amorphous LiSi data set comprises 45,169 atomic structures with compositions Li(x)Si (0.0≤x≤4.75) and the corresponding energies and interatomic f...
Authors :
Michael S. Chen, Tobias Morawietz, Thomas E. Markl...
Elements :
Li, Si
Configurations : 44,651
Atoms : 5,741,119
Elements : 2
Downloads : 62
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-03-20
Chig-AIMD_scaffold_val
Download Original Data Files 9.3 GB
Download Dataset Parquet Files 1.6 GB
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Description :
Validation configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. ...
Authors :
Tong Wang, Xinheng He, Mingyu Li, Bin Shao, Tie-Ya...
Elements :
C, H, N, O
Configurations : 198,978
Atoms : 33,030,348
Elements : 4
Downloads : 61
Methods : DFT-M06-2X
Software : ORCA 4.2.1
License : CC-BY-4.0
Date Added : 2023-12-19
Matbench_perovskites
Download Original Data Files 3.2 MB
Download Dataset Parquet Files 8.4 MB
Download Dataset XYZ Files 2.1 MB
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Description :
The Matbench_perovskites dataset is a Matbench v0.1 test dataset for predicting formation energy from crystal structure. Adapted from an original data...
Authors :
Alexander Dunn, Qi Wang, Alex Ganose, Daniel Dopp,...
Elements :
Ag, Al, As, Au, B, Ba, Be, Bi, Ca, Cd, Co, Cr, Cs, Cu, F...
Configurations : 18,926
Atoms : 94,630
Elements : 56
Downloads : 61
Methods : DFT-rPBE
Software : GPAW
License : MIT
Date Added : 2024-01-04
AgAu-nanoalloy_MSMSE_2021
Download Original Data Files 113.6 MB
Download Dataset Parquet Files 59.9 MB
Download Dataset XYZ Files 50.9 MB
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Description :
Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential.
Authors :
Yinan Wang, Xiaoyang Wang, Linfeng Zhang, Ben Xu, ...
Elements :
Ag, Au
Configurations : 51,702
Atoms : 1,186,478
Elements : 2
Downloads : 61
Methods : DFT-PBE+D3
Software : VASP
License : LGPL-3.0-only
Date Added : 2023-06-30
reduced-perovskite_and_oxidized-marokite_oxides
Download Original Data Files 27.7 MB
Download Dataset Parquet Files 9.1 MB
Download Dataset XYZ Files 9.8 MB
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Description :
Dataset contains DFT calculations of oxygen-deficient perovskites from the Ca2Fe2O5-brownmillerite and Ca2Mn2O5 structures; and tunnel CaMn4O8, a deri...
Authors :
M. Elena Arroyo-de Dompablo, José Luis Casals
Elements :
Ca, Fe, Mn, O
Configurations : 2,919
Atoms : 387,258
Elements : 4
Downloads : 60
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-02-08
SAIT_semiconductors_ACS_2023_SiN_train
Download Original Data Files 36.6 MB
Download Dataset Parquet Files 62.5 MB
Download Dataset XYZ Files 48.6 MB
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Description :
Training configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconduc...
Authors :
Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, ...
Elements :
N, Si
Configurations : 22,494
Atoms : 1,283,591
Elements : 2
Downloads : 60
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-01-10
C_Gardner_2022
Download Original Data Files 775.0 MB
Download Dataset Parquet Files 1.1 GB
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Description :
Approximately 115,000 configurations of carbon with 200 atoms, with simulated melt, quench, reheat, then annealing at the noted temperature. Includes ...
Authors :
John L. A. Gardner, Zoé Faure Beaulieu, Volker L. ...
Elements :
C
Configurations : 115,199
Atoms : 23,039,800
Elements : 1
Downloads : 59
Methods : IP-C-GAP-17
Software : LAMMPS
License : CC-BY-4.0
Date Added : 2023-02-21
Chig-AIMD_random_val
Download Original Data Files 9.3 GB
Download Dataset Parquet Files 1.6 GB
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Description :
Validation configurations from the 'random' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We...
Authors :
Tong Wang, Xinheng He, Mingyu Li, Bin Shao, Tie-Ya...
Elements :
C, H, N, O
Configurations : 198,985
Atoms : 33,031,510
Elements : 4
Downloads : 59
Methods : DFT-M06-2X
Software : ORCA 4.2.1
License : CC-BY-4.0
Date Added : 2023-12-19
23-Single-Element-DNPs_RSCDD_2023-Co
Download Original Data Files 31.4 MB
Download Dataset Parquet Files 3.2 MB
Download Dataset XYZ Files 2.9 MB
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Description :
Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
Co
Configurations : 3,337
Atoms : 67,026
Elements : 1
Downloads : 59
Methods : DFT-PBE
Software : VASP
License : GPL-3.0-only
Date Added : 2023-10-09
xxMD-CASSCF_train
Download Original Data Files 59.3 MB
Download Dataset Parquet Files 139.1 MB
Download Dataset XYZ Files 97.3 MB
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Description :
Training dataset from xxMD-CASSCF. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic traject...
Authors :
Zihan Pengmei, Yinan Shu, Junyu Liu
Elements :
C, H, N, O, S
Configurations : 43,393
Atoms : 807,456
Elements : 5
Downloads : 58
Methods : SA-CASSCF
Software : OpenMolcas 22.06
License : CC-BY-4.0
Date Added : 2023-11-21
JARVIS_QM9_STD_JCTC
Download Original Data Files 61.5 MB
Download Dataset Parquet Files 109.6 MB
Download Dataset XYZ Files 49.5 MB
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Description :
The JARVIS_QM9_STD_JCTC dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains ...
Authors :
Raghunathan Ramakrishnan, Pavlo O. Dral, Matthias ...
Elements :
C, F, H, N, O
Configurations : 130,829
Atoms : 2,359,192
Elements : 5
Downloads : 58
Methods : DFT-B3LYP
Software : Gaussian 09
License : NIST-PD
Date Added : 2023-08-29
AFF_JCP_2022
Download Original Data Files 86.1 MB
Download Dataset Parquet Files 134.5 MB
Download Dataset XYZ Files 75.3 MB
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Description :
Approximately 145,000 configurations of alkane, aspirin, alpha-glucose and uracil, partly taken from the MD-17 dataset, used in training an 'Atomic Ne...
Authors :
Hao Li, Musen Zhou, Jessalyn Sebastian, Jianzhong ...
Elements :
C, H, N, O
Configurations : 143,756
Atoms : 1,911,045
Elements : 4
Downloads : 57
Methods : DFT-PBE-vdW-TS
Software : Q-Chem
License : GPL-3.0
Date Added : 2023-06-30
Carbon-24_Unique_with_Enantiomorphs
Download Original Data Files 1.5 MB
Download Dataset Parquet Files 3.3 MB
Download Dataset XYZ Files 1.3 MB
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Description :
This dataset is a companion dataset to Carbon-24 Unique, containing enantiomorph pairs discovered within the Carbon-24 dataset. Carbon-24_Unique_with_...
Authors :
Maya M. Martirossyan, Thomas Egg, Philipp Hoellmer...
Elements :
C
Configurations : 4,330
Atoms : 48,260
Elements : 1
Downloads : 56
Methods : DFT-PBE
Software : CASTEP
License : CC-BY-4.0
Date Added : 2025-10-21
H_nature_2022
Download Original Data Files 74.0 MB
Download Dataset Parquet Files 156.8 MB
Download Dataset XYZ Files 76.3 MB
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Description :
Over 300,000 configurations in an expanded dataset of 19 hydrogen combustion reaction channels. Intrinsic reaction coordinate calculations (IRC) are c...
Authors :
Xingyi Guan, Akshaya Das, Christopher J. Stein, Fa...
Elements :
H, O
Configurations : 315,943
Atoms : 1,399,037
Elements : 2
Downloads : 56
Methods : DFT-ωB97X-V
Software : Q-Chem
License : CC-BY-4.0
Date Added : 2023-02-22
JARVIS_MEGNet2
Download Original Data Files 40.2 MB
Download Dataset Parquet Files 121.1 MB
Download Dataset XYZ Files 78.6 MB
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Description :
The JARVIS-MEGNet2 dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains 133K m...
Authors :
Chi Chen, Weike Ye, Yunxing Zuo, Chen Zheng, Shyue...
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Other Links :
https://jarvis.nist.gov/
Configurations : 133,407
Atoms : 3,880,004
Elements : 89
Downloads : 55
Methods : DFT-PBE
Software : VASP
License : NIST-PD
Date Added : 2023-08-24
COMP6v2-wB97X-631Gd
Download Original Data Files 143.9 MB
Download Dataset Parquet Files 327.2 MB
Download Dataset XYZ Files 148.6 MB
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Description :
COMP6v2-wB97X-631Gd is the portion of COMP6v2 calculated at the wB97X/631Gd level of theory. COmprehensive Machine-learning Potential (COMP6) Benchmar...
Authors :
Kate Huddleston, Roman Zubatyuk, Justin Smith, Adr...
Elements :
C, Cl, F, H, N, O, S
Configurations : 157,718
Atoms : 3,897,748
Elements : 7
Downloads : 55
Methods : DFT-ωB97X
Software : Gaussian 09
License : CC-BY-4.0
Date Added : 2024-04-10
discrepencies_and_error_metrics_NPJ_2023_interstitial_re_testing_set
Download Original Data Files 411.6 KB
Download Dataset Parquet Files 953.2 KB
Download Dataset XYZ Files 709.6 KB
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Description :
Structures from discrepencies_and_error_metrics_NPJ_2023 test set; these include an interstitial. The full discrepencies_and_error_metrics_NPJ_2023 da...
Authors :
Yunsheng Liu, Xingfeng He, Yifei Mo
Elements :
Si
Configurations : 100
Atoms : 6,500
Elements : 1
Downloads : 54
Methods : DFT-PBE
Software : VASP 5.4.4
License : CC-BY-4.0
Date Added : 2023-12-05
Transition1x-test
Download Original Data Files 5.5 GB
Download Dataset Parquet Files 145.9 MB
Download Dataset XYZ Files 83.9 MB
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Description :
The test split of the Transition1x dataset. Transition1x is a benchmark dataset containing 9.6 million Density Functional Theory (DFT) calculations of...
Authors :
Mathias Schreiner, Arghya Bhowmik, Tejs Vegge, Jon...
Elements :
C, H, N, O
Configurations : 190,261
Atoms : 2,106,595
Elements : 4
Downloads : 54
Methods : DFT-ωB97X
Software : ORCA 5.0.2
License : MIT
Date Added : 2023-10-20
JARVIS_DFT_3D_12_12_2022
Download Original Data Files 30.7 MB
Download Dataset Parquet Files 53.6 MB
Download Dataset XYZ Files 19.9 MB
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Description :
The DFT_3D_12_12_2022 dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains...
Authors :
Kamal Choudhary, Kevin F. Garrity, Andrew C. E. Re...
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Other Links :
https://jarvis.nist.gov/
Configurations : 66,617
Atoms : 683,506
Elements : 89
Downloads : 53
Methods : DFT-optB88-vdW, DFT-TBmBJ
Software : VASP
License : NIST-PD
Date Added : 2023-08-14
OMat24_validation_aimd-from-PBE-1000-npt
Download Original Data Files 260.2 MB
Download Dataset Parquet Files 151.0 MB
Download Dataset XYZ Files 104.8 MB
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Description :
The val_aimd-from-PBE-1000-npt validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DF...
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 202,758
Atoms : 1,710,254
Elements : 85
Downloads : 53
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
OMat24_validation_aimd-from-PBE-1000-nvt
Download Original Data Files 249.8 MB
Download Dataset Parquet Files 145.5 MB
Download Dataset XYZ Files 100.9 MB
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Description :
The val_aimd-from-PBE-1000-nvt validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DF...
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 195,575
Atoms : 1,643,554
Elements : 85
Downloads : 52
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
JARVIS_OMDB
Download Original Data Files 15.5 MB
Download Dataset Parquet Files 27.4 MB
Download Dataset XYZ Files 19.7 MB
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Description :
The JARVIS_OMDB dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configur...
Authors :
Bart Olsthoorn, R. Matthias Geilhufe, Stanislav S....
Elements :
Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Cl, Co, Cr...
Other Links :
https://jarvis.nist.gov/
Configurations : 12,497
Atoms : 1,061,362
Elements : 65
Downloads : 52
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-08-30
Carbon_NXL
Download Dataset XYZ Files 80.3 KB
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Description :
This dataset is a companion dataset to Carbon-24 Unique. Carbon NXL is intended for use in training of minimal “overfitting” testing cases. Contains 3...
Authors :
Maya M. Martirossyan, Thomas Egg, Philipp Hoellmer...
Elements :
C
Configurations : 353
Atoms : 2,540
Elements : 1
Downloads : 51
Methods : DFT-PBE
Software : CASTEP
License : CC-BY-4.0
Date Added : 2025-10-21
NVNMD_GeTe
Download Original Data Files 20.5 MB
Download Dataset Parquet Files 17.5 MB
Download Dataset XYZ Files 11.6 MB
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Description :
Approximately 5,000 configurations of GeTe used in training of a non-von Neumann multiplication-less DNN model.
Authors :
Pinghui Mo, Chang Li, Dan Zhao, Yujia Zhang, Mengc...
Elements :
Ge, Te
Configurations : 5,025
Atoms : 321,600
Elements : 2
Downloads : 51
Methods : DFT-GGA
Software : SIESTA
License : LGPL-3.0
Date Added : 2023-06-30
HEA25_high_entropy_transition-metal_alloys
Download Original Data Files 24.2 MB
Download Dataset Parquet Files 38.1 MB
Download Dataset XYZ Files 33.5 MB
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Description :
Dataset from "Modeling high-entropy transition-metal alloys with alchemical compression". Includes 25,000 structures utilized for fitting the aforemen...
Authors :
Nataliya Lopanitsyna, Guillaume Fraux, Maximilian ...
Elements :
Ag, Au, Co, Cr, Cu, Fe, Hf, Ir, Lu, Mn, Mo, Nb, Ni, Pd, ...
Configurations : 25,625
Atoms : 1,063,584
Elements : 25
Downloads : 51
Methods : DFT-PBEsol
Software : VASP
License : CC-BY-4.0
Date Added : 2024-02-14
DFT_polymorphs_PNAS_2022_PBE_TS_benzene_train
Download Original Data Files 43.9 MB
Download Dataset Parquet Files 73.1 MB
Download Dataset XYZ Files 62.2 MB
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Description :
Benzene training PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and...
Authors :
Venkat Kapil, Edgar A. Engel
Elements :
C, H
Configurations : 54,990
Atoms : 1,601,760
Elements : 2
Downloads : 51
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
License : CC-BY-4.0
Date Added : 2023-10-10
JARVIS_SNUMAT
Download Original Data Files 5.3 MB
Download Dataset Parquet Files 40.7 MB
Download Dataset XYZ Files 17.3 MB
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Description :
The JARVIS_SNUMAT dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains band g...
Authors :
Sangtae Kim, Miso Lee, Changho Hong, Youngchae Yoo...
Elements :
Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 10,481
Atoms : 216,749
Elements : 73
Downloads : 51
Methods : DFT-PBE, DFT-HSE06
Software : VASP
License : CC-BY-4.0
Date Added : 2023-09-13
JARVIS_Materials_Project_84K
Download Original Data Files 452.6 MB
Download Dataset Parquet Files 451.1 MB
Download Dataset XYZ Files 46.6 MB
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Description :
The JARVIS_Materials_Project_84K dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subs...
Authors :
Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, We...
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Other Links :
https://jarvis.nist.gov/
Configurations : 83,416
Atoms : 2,339,728
Elements : 89
Downloads : 50
Methods : DFT-undefined
Software : VASP
License : CC-BY-4.0
Date Added : 2023-09-13
SPICE_2023
Download Original Data Files 9.5 GB
Download Dataset Parquet Files 176.8 MB
Download Dataset XYZ Files 72.7 MB
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Description :
SPICE (Small-Molecule/Protein Interaction Chemical Energies) is a collection of quantum mechanical data for training potential functions. The emphasis...
Authors :
Peter Eastman, Pavan Kumar Behara, David L. Dotson...
Elements :
Br, C, Ca, Cl, F, H, I, K, Li, N, Na, O, P, S
Configurations : 116,504
Atoms : 3,382,829
Elements : 14
Downloads : 50
Methods : DFT-ωB97M+D3(BJ)
Software : Psi4 1.4.1
License : MIT
Date Added : 2023-12-11
Carolina_Materials
Download Original Data Files 26.8 MB
Download Dataset Parquet Files 113.2 MB
Download Dataset XYZ Files 49.0 MB
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Description :
Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials....
Authors :
Yong Zhao, Mohammed Al-Fahdi, Ming Hu, Edirisuriya...
Elements :
Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Cl, Co, Cr...
Configurations : 214,267
Atoms : 3,168,298
Elements : 64
Downloads : 50
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-10-17
WS22_urea
Download Original Data Files 42.6 MB
Download Dataset Parquet Files 91.6 MB
Download Dataset XYZ Files 39.6 MB
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Description :
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries...
Authors :
Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mari...
Elements :
C, H, N, O
Configurations : 119,992
Atoms : 959,936
Elements : 4
Downloads : 49
Methods : DFT-PBE0
Software : Gaussian 09
License : CC-BY-4.0
Date Added : 2023-08-02
Transition1x-validation
Download Original Data Files 5.5 GB
Download Dataset Parquet Files 240.6 MB
Download Dataset XYZ Files 143.3 MB
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Description :
The validation split of the Transition1x dataset. Transition1x is a benchmark dataset containing 9.6 million Density Functional Theory (DFT) calculati...
Authors :
Mathias Schreiner, Arghya Bhowmik, Tejs Vegge, Jon...
Elements :
C, H, N, O
Configurations : 264,972
Atoms : 3,743,153
Elements : 4
Downloads : 49
Methods : DFT-ωB97X
Software : ORCA 5.0.2
License : MIT
Date Added : 2023-10-20
SN2_JCTC_2019
Download Original Data Files 119.2 MB
Download Dataset Parquet Files 181.3 MB
Download Dataset XYZ Files 101.5 MB
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Description :
The SN2 dataset was generated as a partner benchmark dataset, along with the 'solvated protein fragments' dataset, for measuring the performance of ma...
Authors :
Oliver T. Unke, Markus Meuwly
Elements :
Br, C, Cl, F, H, I
Configurations : 394,653
Atoms : 2,194,070
Elements : 6
Downloads : 49
Methods : DFT-DSD-BLYP+D3(BJ)
Software : ORCA 4.0.1
License : CC-BY-4.0
Date Added : 2023-10-23
OC22-IS2RE-Validation-in-domain
Download Original Data Files 9.4 GB
Download Dataset Parquet Files 1.6 GB
Download Dataset XYZ Files 1.3 GB
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Description :
In-domain validation configurations for the initial structure to relaxed total energy (IS2RE) task of OC22. Open Catalyst 2022 (OC22) is a database of...
Authors :
Richard Tran, Janice Lan, Muhammed Shuaibi, Brando...
Elements :
Ag, Al, As, Au, Ba, Be, Bi, C, Ca, Cd, Ce, Co, Cr, Cs, C...
Configurations : 441,623
Atoms : 35,243,458
Elements : 57
Downloads : 49
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2023-03-16
NENCI-2021
Download Original Data Files 1.6 MB
Download Dataset Parquet Files 33.1 MB
Download Dataset XYZ Files 24.8 MB
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Description :
NENCI-2021 is a database of approximately 8000 benchmark Non-Equilibirum Non-Covalent Interaction (NENCI) energies performed on molecular dimers;inter...
Authors :
Zachary M. Sparrow, Brian G. Ernst, Paul T. Joo, K...
Elements :
Br, C, Cl, F, H, Li, N, Na, O, P, S
Configurations : 7,763
Atoms : 129,402
Elements : 11
Downloads : 49
Methods : CCSD(T), SAPT2+, MP2
Software : Psi4
License : CC-BY-4.0
Date Added : 2023-07-27
23-Single-Element-DNPs_RSCDD_2023-Au
Download Original Data Files 13.6 MB
Download Dataset Parquet Files 3.9 MB
Download Dataset XYZ Files 3.7 MB
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Description :
Configurations of Au from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
Au
Configurations : 3,585
Atoms : 89,006
Elements : 1
Downloads : 49
Methods : DFT-PBE
Software : VASP
License : GPL-3.0-only
Date Added : 2023-10-09
BA10-18
Download Original Data Files 359.8 KB
Download Dataset Parquet Files 8.0 MB
Download Dataset XYZ Files 3.7 MB
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Description :
Dataset (DFT-10B) contains structures of the 10 binary alloys AgCu, AlFe, AlMg, AlNi, AlTi, CoNi, CuFe, CuNi, FeV, and NbNi. Each alloy system include...
Authors :
Chandramouli Nyshadham, Matthias Rupp, Brayden Bek...
Elements :
Ag, Al, Co, Cu, Fe, Mg, Nb, Ni, Ti, V
Configurations : 15,920
Atoms : 116,380
Elements : 10
Downloads : 49
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-12-06
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train
Download Original Data Files 2.8 MB
Download Dataset Parquet Files 4.8 MB
Download Dataset XYZ Files 4.0 MB
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Description :
588 structures selected from the AIMD simulation of the Cu(111) slab, including both the C1-C18 clusters on the Cu(111) slab. This dataset was one of ...
Authors :
Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...
Elements :
C, Cu
Configurations : 588
Atoms : 115,460
Elements : 2
Downloads : 48
Methods : DFT-PBE+D3
Software : CP2K
License : MIT
Date Added : 2024-01-12
MD22_double_walled_nanotube
Download Original Data Files 39.7 MB
Download Dataset Parquet Files 66.1 MB
Download Dataset XYZ Files 61.0 MB
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Description :
Dataset containing MD trajectories of the double-walled nanotube supramolecule from the MD22 benchmark set. MD22 represents a collection of datasets i...
Authors :
Stefan Chmiela, Valentin Vassilev-Galindo, Oliver ...
Elements :
C, H
Source Data : http://sgdml.org/
Configurations : 5,032
Atoms : 1,861,840
Elements : 2
Downloads : 48
Methods : DFT-PBE+MBE
Software : FHI-aims
License : CC0-1.0
Date Added : 2023-10-07
23-Single-Element-DNPs_RSCDD_2023-Sb
Download Original Data Files 31.4 MB
Download Dataset Parquet Files 5.1 MB
Download Dataset XYZ Files 5.3 MB
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Description :
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
Sb
Configurations : 5,107
Atoms : 115,196
Elements : 1
Downloads : 48
Methods : DFT-PBE
Software : VASP
License : GPL-3.0-only
Date Added : 2023-10-09
OMol25_validation
Download Original Data Files 21.3 GB
Download Dataset Parquet Files 14.2 GB
Download Dataset XYZ Files 9.5 GB
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Description :
The validation set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, meta...
Authors :
Daniel S. Levine, Muhammed Shuaibi, Evan Walter Cl...
Elements :
Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 2,762,021
Atoms : 283,298,012
Elements : 83
Downloads : 48
Methods : DFT-ωB97M-V
Software : ORCA
License : CC-BY-4.0
Date Added : 2025-06-28
3BPA_test_dih_beta150
Download Original Data Files 1.1 MB
Download Dataset Parquet Files 3.6 MB
Download Dataset XYZ Files 2.0 MB
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Description :
Test configurations with fixed value for dihedral beta in alpha-gamma plane of 150 degreesfrom 3BPA dataset. Used to showcase the performance of line...
Authors :
Dávid Péter Kovács, Cas van der Oord, Jiri Kucera,...
Elements :
C, H, N, O
Configurations : 2,350
Atoms : 63,450
Elements : 4
Downloads : 48
Methods : DFT-ωB97X
Software : ORCA
License : CC-BY-4.0
Date Added : 2023-03-07
xxMD-CASSCF_validation
Download Original Data Files 27.2 MB
Download Dataset Parquet Files 68.7 MB
Download Dataset XYZ Files 48.5 MB
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Description :
Validation dataset from xxMD-CASSCF. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic traje...
Authors :
Zihan Pengmei, Yinan Shu, Junyu Liu
Elements :
C, H, N, O, S
Configurations : 21,616
Atoms : 402,369
Elements : 5
Downloads : 48
Methods : SA-CASSCF
Software : OpenMolcas 22.06
License : CC-BY-4.0
Date Added : 2023-11-21
cG-SchNet
Download Original Data Files 17.2 MB
Download Dataset Parquet Files 13.5 MB
Download Dataset XYZ Files 6.4 MB
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Description :
Configurations from a cG-SchNet trained on a subset of the QM9dataset. Model was trained with the intention of providing molecules withspecified funct...
Authors :
Niklas W.A. Gebauer, Michael Gastegger, Stefaan S....
Elements :
C, F, H, N, O
Configurations : 23,632
Atoms : 418,729
Elements : 5
Downloads : 47
Methods : IP-cgSchNet
Software : ORCA
License : MIT
Date Added : 2023-06-30
UNEP_v1_2023_train
Download Original Data Files 360.7 MB
Download Dataset Parquet Files 245.5 MB
Download Dataset XYZ Files 236.2 MB
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Description :
The training set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD.
Authors :
Keke Song, Rui Zhao, Jiahui Liu, Yanzhou Wang, Eri...
Elements :
Ag, Al, Au, Cr, Cu, Mg, Mo, Ni, Pb, Pd, Pt, Ta, Ti, V, W...
Configurations : 104,799
Atoms : 6,840,534
Elements : 16
Downloads : 47
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-11-23
NEP_PRB_2021
Download Original Data Files 27.7 MB
Download Dataset Parquet Files 23.7 MB
Download Dataset XYZ Files 20.7 MB
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Description :
Approximately 7,000 distinct configurations of 2D-silicene, silicon, and PbTe. Silicon data used from http://dx.doi.org/10.1103/PhysRevX.8.041048. Dat...
Authors :
Zheyong Fan
Elements :
Pb, Si, Te
Configurations : 7,077
Atoms : 528,999
Elements : 3
Downloads : 47
Methods : DFT-PW91, DFT-PBE
Software : CASTEP, VASP, Quantum ESPRESSO
License : CC-BY-4.0
Date Added : 2023-06-30
SAIT_semiconductors_ACS_2023_SiN_validation
Download Original Data Files 4.6 MB
Download Dataset Parquet Files 8.3 MB
Download Dataset XYZ Files 6.0 MB
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Description :
Validation configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semicond...
Authors :
Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, ...
Elements :
N, Si
Configurations : 2,822
Atoms : 159,951
Elements : 2
Downloads : 47
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-01-10
C_NPJ2020
Download Original Data Files 7.8 MB
Download Dataset Parquet Files 11.9 MB
Download Dataset XYZ Files 8.5 MB
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Description :
The dataset consists of energies and forces for monolayer graphene, bilayer graphene, graphite, and diamond in various states, including strained stat...
Authors :
Mingjian Wen, Ellad B. Tadmor
Elements :
C
Configurations : 4,769
Atoms : 228,396
Elements : 1
Downloads : 47
Methods : DFT-PBE+MBD
Software : VASP
License : CC-BY-4.0
Date Added : 2023-06-28
23-Single-Element-DNPs_RSCDD_2023-Mo
Download Original Data Files 12.2 MB
Download Dataset Parquet Files 3.3 MB
Download Dataset XYZ Files 3.0 MB
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Description :
Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
Mo
Configurations : 3,663
Atoms : 66,220
Elements : 1
Downloads : 47
Methods : DFT-PBE
Software : VASP
License : GPL-3.0-only
Date Added : 2023-10-09
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
Download Original Data Files 7.8 MB
Download Dataset Parquet Files 32.7 MB
Download Dataset XYZ Files 23.7 MB
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Description :
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The confi...
Authors :
Mingjian Wen, Ellad B. Tadmor
Elements :
C
Configurations : 14,179
Atoms : 656,204
Elements : 1
Downloads : 47
Methods : DFT-PBE
Software : VASP 5.x.x
License : CC-BY-4.0
Date Added : 2024-09-24
DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
Download Original Data Files 133.1 KB
Download Dataset Parquet Files 342.0 KB
Download Dataset XYZ Files 197.7 KB
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Description :
Succinic acid test PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid,...
Authors :
Venkat Kapil, Edgar A. Engel
Elements :
C, H, O
Configurations : 200
Atoms : 5,600
Elements : 3
Downloads : 46
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
License : CC-BY-4.0
Date Added : 2023-10-10
MD22_DHA
Download Original Data Files 85.8 MB
Download Dataset Parquet Files 156.1 MB
Download Dataset XYZ Files 130.5 MB
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Description :
Dataset containing MD trajectories of DHA (docosahexaenoic acid) from the MD22 benchmark set. MD22 represents a collection of datasets in a benchmark ...
Authors :
Stefan Chmiela, Valentin Vassilev-Galindo, Oliver ...
Elements :
C, H, O
Source Data : http://sgdml.org/
Configurations : 69,744
Atoms : 3,905,664
Elements : 3
Downloads : 46
Methods : DFT-PBE+MBE
Software : FHI-aims
License : CC0-1.0
Date Added : 2023-10-07
Sn-SCAN_PRM_2023
Download Original Data Files 2.4 MB
Download Dataset Parquet Files 5.4 MB
Download Dataset XYZ Files 5.0 MB
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Description :
Approximately 6,500 configurations of Sn, including Sn8, Sn16 and Sn32, used in developing a deep potential that predicts the phase diagram of Sn.
Authors :
Tao Chen, Fengbo Yuan, Jianchuan Liu, Huayun Geng,...
Elements :
Sn
Configurations : 6,612
Atoms : 111,768
Elements : 1
Downloads : 46
Methods : DFT-SCAN
Software : VASP
License : LGPL-3.0-only
Date Added : 2023-02-22
WS22_dmabn
Download Original Data Files 96.6 MB
Download Dataset Parquet Files 155.0 MB
Download Dataset XYZ Files 89.8 MB
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Description :
Configurations of dmabn from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometrie...
Authors :
Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mari...
Elements :
C, H, N
Configurations : 119,994
Atoms : 2,519,874
Elements : 3
Downloads : 46
Methods : DFT-PBE0
Software : Gaussian 09
License : CC-BY-4.0
Date Added : 2023-08-02
a-AlOx_JCP_2020
Download Original Data Files 143.5 MB
Download Dataset Parquet Files 153.8 MB
Download Dataset XYZ Files 143.2 MB
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Description :
This dataset was used for the training of an MLIP for amorphous alumina (a-AlOx). Two configurations sets correspond to i) the actual training data an...
Authors :
Wenwen Li, Yasunobu Ando, Satoshi Watanabe
Elements :
Al, O
Configurations : 123,560
Atoms : 4,541,194
Elements : 2
Downloads : 46
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-10-10
QM9x
Download Original Data Files 112.5 MB
Download Dataset Parquet Files 150.1 MB
Download Dataset XYZ Files 91.9 MB
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Description :
Dataset containing DFT calculations of energy and forces for all configurations in the QM9 dataset, recalculated with the ωB97X functional and 6-31G(d...
Authors :
Mathias Schreiner, Arghya Bhowmik, Tejs Vegge, Jon...
Elements :
C, F, H, N, O
Configurations : 133,871
Atoms : 2,407,494
Elements : 5
Downloads : 46
Methods : DFT-ωB97X
Software : ORCA 5.0.2
License : CC-BY-4.0
Date Added : 2023-04-24
TiO2_CMS2016
Download Original Data Files 4.4 MB
Download Dataset Parquet Files 9.2 MB
Download Dataset XYZ Files 6.5 MB
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Description :
TiO2 dataset that was designed to build atom neural network potentials (ANN) by Artrith et al. using the AENET package. This dataset includes various ...
Authors :
Nongnuch Artrith, Alexander Urban
Elements :
O, Ti
Configurations : 7,809
Atoms : 165,080
Elements : 2
Downloads : 46
Methods : DFT-PBE
Software : Quantum ESPRESSO
License : MIT
Date Added : 2023-04-25
JARVIS_Open_Catalyst_10K
Download Original Data Files 51.0 MB
Download Dataset Parquet Files 29.4 MB
Download Dataset XYZ Files 35.9 MB
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Description :
The JARVIS_Open_Catalyst_10K dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset c...
Authors :
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...
Elements :
Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...
Configurations : 34,938
Atoms : 2,719,837
Elements : 56
Downloads : 46
Methods : DFT-rPBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-09-13
BOTnet_ACAC_2022_isolated
Download Original Data Files 300 B
Download Dataset Parquet Files 11.7 KB
Download Dataset XYZ Files 1.7 KB
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Description :
Energies of the isolated atoms evalauted at the reference DFT settings. Acetylacetone dataset generated from a long molecular dynamics simulation at 3...
Authors :
Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, ...
Elements :
C, H, O
Configurations : 3
Atoms : 3
Elements : 3
Downloads : 45
Methods : DFT-PBE+D3
Software : ORCA 5.0
License : MIT
Date Added : 2023-07-14
JARVIS_EPC_2D
Download Original Data Files 516.6 KB
Download Dataset Parquet Files 566.9 KB
Download Dataset XYZ Files 25.2 KB
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Description :
The JARVIS_EPC_2D dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains con...
Authors :
Daniel Wines, Kamal Choudhary, Adam J. Biacchi, ev...
Elements :
Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cl, Co, Cr, Cu...
Other Links :
https://jarvis.nist.gov/
Configurations : 161
Atoms : 788
Elements : 55
Downloads : 45
Methods : DFT-PBEsol
Software : Quantum ESPRESSO
License : CC-BY-4.0
Date Added : 2023-09-13
glass-ceramic_lithium_thiophosphate_electrolytes_
Download Original Data Files 6.4 MB
Download Dataset Parquet Files 13.8 MB
Download Dataset XYZ Files 9.9 MB
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Description :
This database contains computationally generated atomic structures of glass-ceramics lithium thiophosphates (gc-LPS) with the general composition (Li2...
Authors :
Haoyue Guo, Nongnuch Artrith
Elements :
Li, P, S
Configurations : 6,055
Atoms : 264,604
Elements : 3
Downloads : 45
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-03-27
HO_LiMoNiTi_NPJCM_2020_bulk_water_validation
Download Original Data Files 11.6 MB
Download Dataset Parquet Files 19.2 MB
Download Dataset XYZ Files 15.7 MB
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Description :
Validation configurations of bulk water from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylor e...
Authors :
April M. Cooper, Johannes Kästner, Alexander Urban...
Elements :
H, O
Configurations : 2,112
Atoms : 405,504
Elements : 2
Downloads : 45
Methods : DFT-revPBE+D3
Software : VASP
License : CC-BY-4.0
Date Added : 2023-12-07
xxMD-DFT_validation
Download Original Data Files 10.1 MB
Download Dataset Parquet Files 24.3 MB
Download Dataset XYZ Files 16.3 MB
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Description :
Validation dataset from xxMD-DFT. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajecto...
Authors :
Zihan Pengmei, Yinan Shu, Junyu Liu
Elements :
C, H, N, O, S
Configurations : 21,605
Atoms : 402,142
Elements : 5
Downloads : 45
Methods : DFT-M06
Software : Psi4
License : CC-BY-4.0
Date Added : 2023-11-21
23-Single-Element-DNPs_all_trajectories
Download Original Data Files 621.4 MB
Download Dataset Parquet Files 142.2 MB
Download Dataset XYZ Files 107.1 MB
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Description :
The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
Ag, Al, Au, Co, Cu, Ge, I, Kr, Li, Mg, Mo, Nb, Ni, Os, P...
Configurations : 108,644
Atoms : 2,352,424
Elements : 23
Downloads : 44
Methods : DFT-PBE
Software : Quantum ESPRESSO
License : GPL-3.0
Date Added : 2024-10-02
JARVIS_Open_Catalyst_100K
Download Original Data Files 127.5 MB
Download Dataset Parquet Files 101.7 MB
Download Dataset XYZ Files 127.1 MB
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Description :
The JARVIS_Open_Catalyst_100K dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset ...
Authors :
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...
Elements :
Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...
Configurations : 124,929
Atoms : 9,719,646
Elements : 56
Downloads : 44
Methods : DFT-rPBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-09-13
HO_PNAS_2019
Download Original Data Files 13.7 MB
Download Dataset Parquet Files 10.4 MB
Download Dataset XYZ Files 9.1 MB
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Description :
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
Authors :
Bingqing Cheng, Edgar A. Engel, Jörg Behler, Chris...
Elements :
H, O
Configurations : 1,588
Atoms : 304,896
Elements : 2
Downloads : 44
Methods : DFT-revPBE0+D3
Software : CP2K
License : CC-BY-4.0
Date Added : 2023-01-23
W_PRB2019
Download Original Data Files 33.6 MB
Download Dataset Parquet Files 3.2 MB
Download Dataset XYZ Files 1.9 MB
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Description :
This dataset was originally designed to fit a GAP potential with a specific focus on properties relevant for simulations of radiation-induced collisio...
Authors :
Jesper Byggmästar, Ali Hamedani, Kai Nordlund, Fly...
Elements :
W
Configurations : 3,528
Atoms : 42,068
Elements : 1
Downloads : 44
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-04-24
mbGDML_maldonado_2023
Download Original Data Files 49.8 MB
Download Dataset Parquet Files 61.3 MB
Download Dataset XYZ Files 26.8 MB
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Description :
Configurations of water, acetonitrile and methanol, simulated with ASE and modeled using a variety of software and methods: GAP, SchNet, GDML, ORCA an...
Authors :
Alex M. Maldonado
Elements :
C, H, N, O
Configurations : 24,509
Atoms : 711,324
Elements : 4
Downloads : 44
Methods : IP-SchNet, GFN2-xTB, IP-mbGDML, IP-GAP, MP2
Software : ORCA
License : CC-BY-4.0
Date Added : 2023-02-13
Silica_NPJCM_2022
Download Original Data Files 6.3 MB
Download Dataset Parquet Files 8.8 MB
Download Dataset XYZ Files 8.4 MB
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Description :
This dataset was created for the purpose of training an MLIP for silica (SiO2). For initial DFT computations, GPAW (in combination with ASE) was used ...
Authors :
Linus C. Erhard, Jochen Rohrer, Karsten Albe, Volk...
Elements :
O, Si
Configurations : 3,074
Atoms : 268,118
Elements : 2
Downloads : 44
Methods : DFT-SCAN
Software : VASP
License : CC-BY-4.0
Date Added : 2023-10-03
CA-9_BB_validation
Download Original Data Files 10.1 MB
Download Dataset Parquet Files 12.4 MB
Download Dataset XYZ Files 9.2 MB
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Description :
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with cura...
Authors :
Daniel Hedman, Tom Rothe, Gustav Johansson, Fredri...
Elements :
C
Configurations : 4,003
Atoms : 233,034
Elements : 1
Downloads : 44
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-07-18
Ti_NPJCM_2021
Download Original Data Files 12.4 MB
Download Dataset Parquet Files 6.5 MB
Download Dataset XYZ Files 6.2 MB
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Description :
Approximately 7,400 configurations of titanium used for training a deep potential using the DeePMD-kit molecular dynamics package and DP-GEN training ...
Authors :
Tongqi Wen, Rui Wang, Lingyu Zhu, Linfeng Zhang, H...
Elements :
Ti
Configurations : 7,376
Atoms : 143,792
Elements : 1
Downloads : 44
Methods : DFT-PBE
Software : VASP
License : LGPL-3.0-only
Date Added : 2023-06-30
mlearn_Si_test
Download Original Data Files 60.9 KB
Download Dataset Parquet Files 89.8 KB
Download Dataset XYZ Files 51.1 KB
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Description :
A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...
Authors :
Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...
Elements :
Si
Configurations : 25
Atoms : 1,525
Elements : 1
Downloads : 43
Methods : DFT-PBE
Software : VASP
License : BSD-3-Clause
Date Added : 2023-07-18
doped_CsPbI3_energetics_train_validate
Download Original Data Files 1.9 MB
Download Dataset Parquet Files 1.1 MB
Download Dataset XYZ Files 422.0 KB
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Description :
The training + validation set from the doped CsPbI3 energetics dataset. This dataset was created to explore the effect of Cd and Pb substitutions on t...
Authors :
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. ...
Elements :
Cd, Cs, I, Pb, Zn
Configurations : 140
Atoms : 22,400
Elements : 5
Downloads : 43
Methods : DFT-PBE
Software : VASP
License : MIT
Date Added : 2023-12-20
DAS_MLIP_CoSb_MgSb
Download Original Data Files 9.2 MB
Download Dataset Parquet Files 11.8 MB
Download Dataset XYZ Files 8.9 MB
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Description :
Approximately 850 configurations of CoSb3 and Mg3Sb2 generated using a dual adaptive sampling (DAS) method for use with machine learning of interatomi...
Authors :
Hongliang Yang, Yifan Zhu, Erting Dong, Yabei Wu, ...
Elements :
Mg, Sb
Configurations : 846
Atoms : 247,744
Elements : 2
Downloads : 43
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-06-30
Carbon_GAP_JCP_2020_train
Download Original Data Files 11.2 MB
Download Dataset Parquet Files 18.7 MB
Download Dataset XYZ Files 14.4 MB
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Description :
Training data generated for GAP-20. GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structu...
Authors :
Patrick Rowe, Volker L. Deringer, Piero Gasparotto...
Elements :
C
Configurations : 6,088
Atoms : 400,275
Elements : 1
Downloads : 43
Methods : DFT-optB88-vdW
Software : VASP
License : CC-BY-4.0
Date Added : 2023-03-08
JARVIS_CFID_3D_8_18_2022
Download Original Data Files 339.2 MB
Download Dataset Parquet Files 55.2 MB
Download Dataset XYZ Files 19.4 MB
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Description :
The JARVIS_CFID_3D_8_18_2022 dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset c...
Authors :
Kamal Choudhary, Kevin F. Garrity, Andrew C. E. Re...
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Other Links :
https://jarvis.nist.gov/
Configurations : 55,581
Atoms : 561,509
Elements : 89
Downloads : 43
Methods : DFT-optB88-vdW, DFT-TBmBJ
Software : VASP
License : NIST-PD
Date Added : 2023-09-13
3BPA_isolated_atoms
Download Original Data Files 300 B
Download Dataset Parquet Files 11.4 KB
Download Dataset XYZ Files 1.6 KB
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Description :
Reference C, H, O, and N atoms from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning...
Authors :
Dávid Péter Kovács, Cas van der Oord, Jiri Kucera,...
Elements :
C, H, N, O
Configurations : 4
Atoms : 4
Elements : 4
Downloads : 42
Methods : DFT-ωB97X
Software : ORCA
License : CC-BY-4.0
Date Added : 2023-03-07
ANI-Al_NC2021-train
Download Original Data Files 38.7 MB
Download Dataset Parquet Files 18.2 MB
Download Dataset XYZ Files 12.5 MB
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Description :
Approximately 2800 configurations from a train dataset–one of a pair of train/test datasets of aluminum in crystal and melt phases, used for training ...
Authors :
Justin S. Smith, Benjamin Nebgen, Nithin Mathew, J...
Elements :
Al
Configurations : 2,779
Atoms : 363,129
Elements : 1
Downloads : 42
Methods : DFT-PBE
Software : Quantum ESPRESSO
License : CC-BY-4.0
Date Added : 2023-03-08
NequIP_NC_2022
Download Original Data Files 133.2 MB
Download Dataset Parquet Files 221.2 MB
Download Dataset XYZ Files 227.0 MB
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Description :
Approximately 57,000 configurations from the evaluation datasets for NequIP graph neural network model for interatomic potentials. Trajectories have b...
Authors :
Simon Batzner, Albert Musaelian, Lixin Sun, Mario ...
Elements :
C, Cu, H, Li, O, P, S
Configurations : 56,822
Atoms : 7,629,463
Elements : 7
Downloads : 42
Methods : DFT-PBE
Software : CP2K, VASP
License : CC-BY-4.0
Date Added : 2023-06-30
3BPA_train_300K
Download Original Data Files 389.3 KB
Download Dataset Parquet Files 962.2 KB
Download Dataset XYZ Files 507.1 KB
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Description :
Training configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) for...
Authors :
Dávid Péter Kovács, Cas van der Oord, Jiri Kucera,...
Elements :
C, H, N, O
Configurations : 500
Atoms : 13,500
Elements : 4
Downloads : 41
Methods : DFT-ωB97X
Software : ORCA
License : CC-BY-4.0
Date Added : 2023-03-07
SAIT_semiconductors_ACS_2023_SiN_raw
Download Original Data Files 137.8 MB
Download Dataset Parquet Files 251.3 MB
Download Dataset XYZ Files 196.6 MB
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Description :
Structures from the SAIT_semiconductors_ACS_2023_SiN dataset, separated into N-only, Si-only, SiN, and out-of-domain melt, quench and relax configurat...
Authors :
Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, ...
Elements :
N, Si
Configurations : 88,111
Atoms : 5,201,559
Elements : 2
Downloads : 41
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-01-10
aC_JCP_2023_test
Download Original Data Files 16.5 MB
Download Dataset Parquet Files 20.9 MB
Download Dataset XYZ Files 21.5 MB
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Description :
Test split from the 216-atom amorphous portion of the aC_JCP_2023 dataset. The amorphous carbon dataset was generated using ab initio calculations wit...
Authors :
Emi Minamitani, Ippei Obayashi, Koji Shimizu, Sato...
Elements :
C
Configurations : 3,366
Atoms : 727,056
Elements : 1
Downloads : 41
Methods : DFT-LDA
Software : VASP
License : CC-BY-4.0
Date Added : 2023-10-31
UNEP_v1_2023_test
Download Original Data Files 8.6 MB
Download Dataset Parquet Files 14.9 MB
Download Dataset XYZ Files 11.9 MB
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Description :
The test set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD.
Authors :
Keke Song, Rui Zhao, Jiahui Liu, Yanzhou Wang, Eri...
Elements :
Ag, Al, Au, Cr, Cu, Mg, Mo, Ni, Pb, Pd, Pt, Ta, Ti, V, W...
Configurations : 4,411
Atoms : 318,910
Elements : 16
Downloads : 41
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-11-13
NNP-Ga2O3
Download Original Data Files 117.9 MB
Download Dataset Parquet Files 69.3 MB
Download Dataset XYZ Files 104.3 MB
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Description :
9,200 configurations of beta-Ga2O3, including two configuration sets. One contains DFT data for 8400 configurations simulated between temperatures of ...
Authors :
Ruiyang Li, Zeyu Liu, Andrew Rohskopf, Kiarash Gor...
Elements :
Ga, O
Configurations : 9,200
Atoms : 2,944,000
Elements : 2
Downloads : 41
Methods : DFT-QUICKSTEP
Software : CP2K
License : CC0-1.0
Date Added : 2023-06-30
Paramagnetic_lanthanide_compounds
Download Original Data Files 4.4 GB
Download Dataset Parquet Files 736.3 MB
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Description :
This dataset is composed of fully-deuterated Gd(III) analogue d-[GdL] in a variety of solvent materials, including MeOH, D2O and d6-DMSO.
Authors :
Barak Alnami, Jon G. C. Kragskow, Jakob K. Staab, ...
Elements :
C, Gd, H, N, O, S
Configurations : 41,746
Atoms : 28,418,566
Elements : 6
Downloads : 41
Methods : DFT-PBE+D3
Software : VASP 6.2.0
License : CC-BY-4.0
Date Added : 2024-01-22
mlearn_Li_test
Download Original Data Files 65.0 KB
Download Dataset Parquet Files 99.5 KB
Download Dataset XYZ Files 52.3 KB
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Description :
A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...
Authors :
Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...
Elements :
Li
Configurations : 29
Atoms : 1,320
Elements : 1
Downloads : 40
Methods : DFT-PBE
Software : VASP
License : BSD-3-Clause
Date Added : 2023-07-18
Al_Cu_Mg_GSFE_JMPS2019
Download Original Data Files 60.6 MB
Download Dataset Parquet Files 147.8 KB
Download Dataset XYZ Files 75.7 KB
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Description :
Dataset from "Stress-dependence of generalized stacking fault energies":DFT calculations of generalized stacking fault energies (GSFE) for Al, Cu, and...
Authors :
Binglun Yin, Predrag Andric, W. A. Curtin
Elements :
Al, Cu, Mg
Configurations : 272
Atoms : 3,264
Elements : 3
Downloads : 40
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-02-01
CGM-MLP_natcomm2023_Cu-C_metal_surface
Download Original Data Files 2.8 MB
Download Dataset Parquet Files 4.8 MB
Download Dataset XYZ Files 4.0 MB
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Description :
Training simulations from CGM-MLP_natcomm2023 of carbon on a Cu metal surface. This dataset was one of the datasets used in training during the proces...
Authors :
Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...
Elements :
C, Cu
Configurations : 520
Atoms : 122,294
Elements : 2
Downloads : 40
Methods : DFT-PBE+D3
Software : CP2K
License : MIT
Date Added : 2024-01-12
tmQM_wB97MV
Download Original Data Files 138.4 MB
Download Dataset Parquet Files 164.8 MB
Download Dataset XYZ Files 110.2 MB
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Description :
tmQM_wB97MV contains configurations from the tmQM dataset, with several structures from tmQM that were found to be missing hydrogens filtered out, and...
Authors :
Aaron G. Garrison, Javier Heras-Domingo, John R. K...
Elements :
Ag, As, Au, B, Br, C, Cd, Cl, Co, Cr, Cu, F, Fe, H, Hf, ...
Configurations : 86,501
Atoms : 5,710,563
Elements : 44
Downloads : 40
Methods : DFT-ωB97M-V
Software : Q-Chem
License : CC-BY-4.0
Date Added : 2024-01-02
MD22_buckyball_catcher
Download Original Data Files 19.5 MB
Download Dataset Parquet Files 33.5 MB
Download Dataset XYZ Files 29.3 MB
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Description :
Dataset containing MD trajectories of the buckyball-catcher supramolecule from the MD22 benchmark set. MD22 represents a collection of datasets in a b...
Authors :
Stefan Chmiela, Valentin Vassilev-Galindo, Oliver ...
Elements :
C, H
Source Data : http://sgdml.org/
Configurations : 6,102
Atoms : 903,096
Elements : 2
Downloads : 40
Methods : DFT-PBE+MBE
Software : FHI-aims
License : CC0-1.0
Date Added : 2023-10-07
q-AQUA
Download Original Data Files 17.2 MB
Download Dataset Parquet Files 46.6 MB
Download Dataset XYZ Files 20.6 MB
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Description :
The a-AQUA dataset was generated to address the need for a training set for a water PES that includes 2-body, 3-body and 4-body interactions calculate...
Authors :
Qi Yu, Chen Qu, Paul L. Houston, Riccardo Conte, A...
Elements :
H, O
Configurations : 120,162
Atoms : 877,128
Elements : 2
Downloads : 40
Methods : CCSD(T)/CBS, CCSD(T)-F12a, CCSD(T)-F12
Software : MOLPRO
License : MIT
Date Added : 2023-10-23
JARVIS_Materials_Project_2020
Download Original Data Files 861.1 MB
Download Dataset Parquet Files 926.0 MB
Download Dataset XYZ Files 76.3 MB
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Description :
The JARVIS_Materials_Project_2020 dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This sub...
Authors :
Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, We...
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Other Links :
https://jarvis.nist.gov/
Configurations : 126,335
Atoms : 3,725,727
Elements : 89
Downloads : 40
Methods : DFT-undefined
Software : VASP
License : NIST-PD
Date Added : 2023-09-13
3BPA_test_1200K
Download Original Data Files 1.7 MB
Download Dataset Parquet Files 3.9 MB
Download Dataset XYZ Files 2.2 MB
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Description :
Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force ...
Authors :
Dávid Péter Kovács, Cas van der Oord, Jiri Kucera,...
Elements :
C, H, N, O
Configurations : 2,139
Atoms : 57,753
Elements : 4
Downloads : 40
Methods : DFT-ωB97X
Software : ORCA
License : CC-BY-4.0
Date Added : 2023-03-07
alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019
Download Original Data Files 2.6 MB
Download Dataset Parquet Files 4.3 MB
Download Dataset XYZ Files 4.1 MB
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Description :
A dataset created as part of a combination DFT-ML approach to study three alkali metals (K, Li, Na) in model carbon systems at a range of densities an...
Authors :
Jian-Xing Huang, Gábor Csányi, Jin-Bao Zhao, Jun C...
Elements :
C, K, Li, Na
Configurations : 1,365
Atoms : 298,050
Elements : 4
Downloads : 40
Methods : DFT-optB88-vdW
Software : VASP 5.4.4
License : CC-BY-4.0
Date Added : 2024-09-28
water_ice_PNAS_2021
Download Original Data Files 13.3 MB
Download Dataset Parquet Files 47.9 MB
Download Dataset XYZ Files 67.5 MB
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Description :
Dataset generated using a committee-based active learning strategy to build a training dataset for modeling complex aqueous systems.
Authors :
Christoph Schran, Fabian L. Thiemann, Patrick Rowe...
Elements :
B, C, F, H, Mo, N, O, S, Ti
Configurations : 1,786
Atoms : 681,912
Elements : 9
Downloads : 40
Methods : DFT-optB88-vdW, DFT-PBE+D3, DFT-revPBE0+D3, DFT-BLYP+D3
Software : CP2K
License : CC-BY-SA-4.0
Date Added : 2023-10-30
Si_PRX_GAP
Download Original Data Files 78.6 MB
Download Dataset Parquet Files 5.9 MB
Download Dataset XYZ Files 3.3 MB
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Description :
The original DFT training data for the general-purpose silicon interatomic potential described in the associated publication. The kinds of configurati...
Authors :
Albert P. Bartók, James Kermode, Noam Bernstein, G...
Elements :
Si
Configurations : 2,231
Atoms : 162,365
Elements : 1
Downloads : 40
Methods : DFT-PW91, DFT-PBE
Software : CASTEP
License : GPL-3.0
Date Added : 2023-10-10
SIMPLE_NN_SiO2
Download Original Data Files 12.1 MB
Download Dataset Parquet Files 18.7 MB
Download Dataset XYZ Files 17.8 MB
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Description :
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobal...
Authors :
Kyuhyun Lee, Dongsun Yoo, Wonseok Jeong, Seungwu H...
Elements :
O, Si
Configurations : 9,997
Atoms : 599,820
Elements : 2
Downloads : 40
Methods : DFT-PBE
Software : VASP
License : GPL-3.0
Date Added : 2023-03-03
Massive_Atomic_Diversity_MAD_bench_mad
Download Original Data Files 1.6 MB
Download Dataset Parquet Files 2.9 MB
Download Dataset XYZ Files 1.6 MB
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Description :
The MAD benchmark dataset, containing a selection of MAD test, MPtrj, Alexandria, SPICE, MD22 and OC2020 datasets, computed with MAD DFT settings. Par...
Authors :
Arslan Mazitov, Sofiia Chorna, Guillaume Fraux, Ma...
Elements :
Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co...
Configurations : 1,884
Atoms : 44,748
Elements : 81
Downloads : 39
Methods : DFT-PBEsol
Software : VASP
License : CC-BY-4.0
Date Added : 2025-08-05
DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_validation
Download Original Data Files 175.2 KB
Download Dataset Parquet Files 417.7 KB
Download Dataset XYZ Files 252.8 KB
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Description :
Glycine validation PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid,...
Authors :
Venkat Kapil, Edgar A. Engel
Elements :
C, H, N, O
Configurations : 200
Atoms : 7,120
Elements : 4
Downloads : 39
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
License : CC-BY-4.0
Date Added : 2023-10-10
OMat24_validation_rattled_1000
Download Original Data Files 214.4 MB
Download Dataset Parquet Files 121.4 MB
Download Dataset XYZ Files 91.0 MB
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Description :
The rattled-1000 validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculation...
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Configurations : 117,004
Atoms : 1,657,765
Elements : 86
Downloads : 39
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
OMat24_train_rattled_300
Download Original Data Files 10.6 GB
Download Dataset Parquet Files 6.6 GB
Download Dataset XYZ Files 4.9 GB
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Description :
The rattled-300 training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations. ...
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Configurations : 6,319,089
Atoms : 89,791,992
Elements : 88
Downloads : 39
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
xxMD-DFT_test
Download Original Data Files 10.1 MB
Download Dataset Parquet Files 24.3 MB
Download Dataset XYZ Files 16.4 MB
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Description :
Test dataset from xxMD-DFT. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajectories e...
Authors :
Zihan Pengmei, Yinan Shu, Junyu Liu
Elements :
C, H, N, O, S
Configurations : 21,661
Atoms : 402,856
Elements : 5
Downloads : 39
Methods : DFT-M06
Software : Psi4
License : CC-BY-4.0
Date Added : 2023-11-21
alpha_brass_nanoparticles
Download Original Data Files 147.8 MB
Download Dataset Parquet Files 138.3 MB
Download Dataset XYZ Files 105.6 MB
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Description :
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
Authors :
Jan Weinreich, Anton Römer, Martín Leandro Paleico...
Elements :
Cu, Zn
Configurations : 53,475
Atoms : 2,951,436
Elements : 2
Downloads : 39
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-01-24
W-14
Download Original Data Files 7.9 MB
Download Dataset Parquet Files 10.5 MB
Download Dataset XYZ Files 6.6 MB
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Description :
158,000 diverse atomic environments of elemental tungsten.Includes DFT-PBE energies, forces and stresses for tungsten; periodic unit cells in the rang...
Authors :
Wojciech J. Szlachta, Albert P. Bartók, Gábor Csán...
Elements :
W
Configurations : 9,471
Atoms : 158,304
Elements : 1
Downloads : 39
Methods : DFT-PBE
Software : CASTEP 6.01
License : CC0-1.0
Date Added : 2023-04-25
mlearn_Mo_train
Download Original Data Files 2.6 MB
Download Dataset Parquet Files 636.2 KB
Download Dataset XYZ Files 379.7 KB
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Description :
A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...
Authors :
Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...
Elements :
Mo
Configurations : 194
Atoms : 10,087
Elements : 1
Downloads : 38
Methods : DFT-PBE
Software : VASP
License : BSD-3-Clause
Date Added : 2023-07-18
mlearn_Li_train
Download Original Data Files 556.3 KB
Download Dataset Parquet Files 745.5 KB
Download Dataset XYZ Files 434.6 KB
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Description :
A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...
Authors :
Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...
Elements :
Li
Configurations : 241
Atoms : 11,576
Elements : 1
Downloads : 38
Methods : DFT-PBE
Software : VASP
License : BSD-3-Clause
Date Added : 2023-07-18
solvated_protein_fragments_JCTC_2019
Download Original Data Files 1.4 GB
Download Dataset Parquet Files 2.2 GB
Download Dataset XYZ Files 2.2 GB
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Description :
The solvated protein fragments dataset was generated as a partner benchmark dataset, along with SN2, for measuring the performance of machine learning...
Authors :
Oliver T. Unke, Markus Meuwly
Elements :
C, H, N, O, S
Configurations : 2,730,942
Atoms : 58,390,211
Elements : 5
Downloads : 38
Methods : DFT-revPBE+D3(BJ)
Software : ORCA 4.0.1
License : CC-BY-4.0
Date Added : 2023-10-20
OMat24_train_rattled_300_subsampled
Download Original Data Files 5.9 GB
Download Dataset Parquet Files 3.5 GB
Download Dataset XYZ Files 2.7 GB
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Description :
The rattled-300-subsampled training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) cal...
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 3,463,993
Atoms : 49,674,369
Elements : 88
Downloads : 38
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
OMat24_train_rattled_500_subsampled
Download Original Data Files 6.7 GB
Download Dataset Parquet Files 4.1 GB
Download Dataset XYZ Files 3.1 GB
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Description :
The rattled-500-subsampled training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) cal...
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Configurations : 3,975,399
Atoms : 56,846,329
Elements : 89
Downloads : 38
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
GST_GAP_22_refitted
Download Original Data Files 8.6 MB
Download Dataset Parquet Files 12.1 MB
Download Dataset XYZ Files 11.4 MB
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Description :
The training dataset for GST_GAP_22, recalculated using the PBE functional. GST-GAP-22 contains configurations of phase-change materials on the quasi-...
Authors :
Yuxing Zhou, Wei Zhang, Evan Ma, Volker L. Deringe...
Elements :
Ge, Sb, Te
Configurations : 2,690
Atoms : 341,004
Elements : 3
Downloads : 38
Methods : DFT-PBE
Software : CASTEP
License : CC-BY-4.0
Date Added : 2023-11-07
SAIT_semiconductors_ACS_2023_SiN_out-of-domain
Download Original Data Files 3.7 MB
Download Dataset Parquet Files 6.5 MB
Download Dataset XYZ Files 4.8 MB
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Description :
Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semic...
Authors :
Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, ...
Elements :
N, Si
Configurations : 1,234
Atoms : 129,570
Elements : 2
Downloads : 38
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-01-10
electrode_materials_for_ca-based_rechargeable_batteries
Download Original Data Files 45.6 MB
Download Dataset Parquet Files 13.8 MB
Download Dataset XYZ Files 14.7 MB
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Description :
Dataset for "Analysis of minerals as electrode materials for Ca-based rechargeable batteries". Includes DFT structures of pyroxenes, garnet and carbon...
Authors :
M. Elena Arroyo-de Dompablo, Jose Luis Casals
Elements :
C, Ca, Cr, Mn, O, Si
Configurations : 4,726
Atoms : 550,074
Elements : 6
Downloads : 38
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-02-14
DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_train
Download Original Data Files 2.9 MB
Download Dataset Parquet Files 5.6 MB
Download Dataset XYZ Files 4.1 MB
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Description :
Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, a...
Authors :
Venkat Kapil, Edgar A. Engel
Elements :
C, H, N, O
Configurations : 3,582
Atoms : 109,570
Elements : 4
Downloads : 38
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
License : CC-BY-4.0
Date Added : 2023-10-10
Transition1x_train
Download Original Data Files 5.5 GB
Download Dataset Parquet Files 41.6 MB
Download Dataset XYZ Files 22.4 MB
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Description :
The training split of the Transition1x dataset. Transition1x is a benchmark dataset containing 9.6 million Density Functional Theory (DFT) calculation...
Authors :
Mathias Schreiner, Arghya Bhowmik, Tejs Vegge, Jon...
Elements :
C, H, N, O
Configurations : 62,988
Atoms : 535,993
Elements : 4
Downloads : 38
Methods : DFT-ωB97X
Software : ORCA 5.0.2
License : MIT
Date Added : 2023-10-20
CGM-MLP_natcomm2023_screening_graphite_train
Download Original Data Files 34.8 KB
Download Dataset Parquet Files 93.3 KB
Download Dataset XYZ Files 55.0 KB
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Description :
40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used ...
Authors :
Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...
Elements :
C
Configurations : 41
Atoms : 1,968
Elements : 1
Downloads : 37
Methods : DFT-PBE+D3
Software : CP2K
License : MIT
Date Added : 2024-01-12
Fe_nanoparticles_PRB_2023
Download Original Data Files 650.5 KB
Download Dataset Parquet Files 1.3 MB
Download Dataset XYZ Files 733.0 KB
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Description :
This iron nanoparticles database contains dimers; trimers; bcc, fcc, hexagonal close-packed (hcp), simple cubic, and diamond crystalline structures. A...
Authors :
Richard Jana, Miguel A. Caro
Elements :
Fe
Configurations : 198
Atoms : 20,097
Elements : 1
Downloads : 37
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-10-20
disordered_transition_metal_oxyfluorides_EA2021
Download Original Data Files 443.0 KB
Download Dataset Parquet Files 653.9 KB
Download Dataset XYZ Files 492.5 KB
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Description :
Data from "On-the-fly assessment of diffusion barriers of disordered transition metal oxyfluorides using local descriptors". The dataset contains the ...
Authors :
Jin Hyun Chang, Peter Bjørn Jørgensen, Simon Lofta...
Elements :
F, Li, O, V
Configurations : 233
Atoms : 20,670
Elements : 4
Downloads : 37
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2023-03-20
GDB_9_nature_2014
Download Original Data Files 88.8 MB
Download Dataset Parquet Files 105.6 MB
Download Dataset XYZ Files 49.6 MB
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Description :
133,855 configurations of stable small organic molecules composed of CHONF. A subset of GDB-17, with calculations of energies, dipole moment, polariza...
Authors :
Raghunathan Ramakrishnan, Pavlo O. Dral, Matthias ...
Elements :
C, F, H, N, O
Configurations : 133,877
Atoms : 2,407,626
Elements : 5
Downloads : 37
Methods : DFT-B3LYP
Software : Gaussian 09
License : CC0-1.0
Date Added : 2023-01-24
OMat24_train_rattled_500
Download Original Data Files 11.7 GB
Download Dataset Parquet Files 7.1 GB
Download Dataset XYZ Files 5.3 GB
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Description :
The rattled-500 training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations. ...
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Configurations : 6,922,153
Atoms : 98,860,300
Elements : 88
Downloads : 37
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021
Download Original Data Files 169.7 MB
Download Dataset Parquet Files 594.9 KB
Download Dataset XYZ Files 359.1 KB
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Description :
Dataset for "Interplay between ferroelectricity and metallicity in BaTiO3", exploring properties of ferroelectric barium titanate (BaTiO3), including ...
Authors :
Veronica F. Michel, Tobias Esswein, Nicola A. Spal...
Elements :
Al, Ba, K, La, Nb, O, Sc, Ti, V
Configurations : 1,062
Atoms : 18,715
Elements : 9
Downloads : 37
Methods : DFT-PBEsol
Software : VASP
License : CC-BY-4.0
Date Added : 2024-02-14
SAIT_semiconductors_ACS_2023_HfO_train
Download Original Data Files 78.7 MB
Download Dataset Parquet Files 125.9 MB
Download Dataset XYZ Files 101.5 MB
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Description :
Training configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datas...
Authors :
Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, ...
Elements :
Hf, O
Configurations : 27,958
Atoms : 2,683,968
Elements : 2
Downloads : 37
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-01-10
23-Single-Element-DNPs_RSCDD_2023-Pt
Download Original Data Files 36.0 MB
Download Dataset Parquet Files 2.9 MB
Download Dataset XYZ Files 2.6 MB
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Description :
Configurations of Pt from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
Pt
Configurations : 2,605
Atoms : 62,053
Elements : 1
Downloads : 37
Methods : DFT-PBE
Software : VASP
License : GPL-3.0-only
Date Added : 2023-10-09
MD22_stachyose
Download Original Data Files 50.0 MB
Download Dataset Parquet Files 88.6 MB
Download Dataset XYZ Files 78.1 MB
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Description :
Dataset containing MD trajectories of the tetrasaccharide stachyose from the MD22 benchmark set. MD22 represents a collection of datasets in a benchma...
Authors :
Stefan Chmiela, Valentin Vassilev-Galindo, Oliver ...
Elements :
C, H, O
Source Data : http://sgdml.org/
Configurations : 27,272
Atoms : 2,372,664
Elements : 3
Downloads : 37
Methods : DFT-PBE+MBE
Software : FHI-aims
License : CC0-1.0
Date Added : 2023-10-07
23-Single-Element-DNPs_RSCDD_2023-Ni
Download Original Data Files 46.9 MB
Download Dataset Parquet Files 3.6 MB
Download Dataset XYZ Files 3.3 MB
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Description :
Configurations of Ni from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
Ni
Configurations : 3,778
Atoms : 74,782
Elements : 1
Downloads : 37
Methods : DFT-PBE
Software : VASP
License : GPL-3.0-only
Date Added : 2023-10-09
JARVIS_AGRA_CO
Download Original Data Files 174.8 KB
Download Dataset Parquet Files 294.1 KB
Download Dataset XYZ Files 213.0 KB
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Description :
The JARVIS_AGRA_CO dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains d...
Authors :
Zhi Wen Chen, Zachary Gariepy, Lixin Chen, Xue Yao...
Elements :
C, Co, Cu, Fe, Mo, Ni, O
Configurations : 194
Atoms : 12,804
Elements : 7
Downloads : 36
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-09-13
DFT_polymorphs_PNAS_2022_PBE_TS_succinic_acid_test
Download Original Data Files 378.3 KB
Download Dataset Parquet Files 855.9 KB
Download Dataset XYZ Files 546.6 KB
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Description :
Succinic acid test PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, a...
Authors :
Venkat Kapil, Edgar A. Engel
Elements :
C, H, O
Configurations : 500
Atoms : 14,000
Elements : 3
Downloads : 36
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
License : CC-BY-4.0
Date Added : 2023-10-10
23-Single-Element-DNPs_RSCDD_2023-Pb
Download Original Data Files 23.7 MB
Download Dataset Parquet Files 5.0 MB
Download Dataset XYZ Files 5.1 MB
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Description :
Configurations of Pb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
Pb
Configurations : 5,254
Atoms : 117,186
Elements : 1
Downloads : 36
Methods : DFT-PBE
Software : VASP
License : GPL-3.0-only
Date Added : 2023-10-09
WS22_urocanic
Download Original Data Files 76.2 MB
Download Dataset Parquet Files 131.3 MB
Download Dataset XYZ Files 70.6 MB
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Description :
Configurations of urocanic from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geomet...
Authors :
Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mari...
Elements :
C, H, N, O
Configurations : 119,986
Atoms : 1,919,776
Elements : 4
Downloads : 36
Methods : DFT-PBE0
Software : Gaussian 09
License : CC-BY-4.0
Date Added : 2023-08-02
ZIF-4_Amorphous_Zeolitic_Imidazolate_Frameworks_2023
Download Original Data Files 8.8 GB
Download Dataset Parquet Files 15.4 GB
Download Dataset XYZ Files 11.5 GB
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Description :
This dataset contains four trajectories of amorphous zeolitic imidazolate frameworks (ZIF-4), liquids calculated at four different volumes and at tem...
Authors :
Nicolas Castel, Dune Andre, Connor Edwards, Jack D...
Elements :
C, H, N, Zn
Configurations : 1,189,732
Atoms : 323,607,104
Elements : 4
Downloads : 36
Methods : DFT-PBE+D3
Software : CP2K
License : CC-BY-4.0
Date Added : 2023-12-11
23-Single-Element-DNPs_RSCDD_2023-Cu
Download Original Data Files 59.4 MB
Download Dataset Parquet Files 3.9 MB
Download Dataset XYZ Files 4.0 MB
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Description :
Configurations of Cu from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
Cu
Configurations : 3,355
Atoms : 96,328
Elements : 1
Downloads : 36
Methods : DFT-PBE
Software : VASP
License : GPL-3.0-only
Date Added : 2023-10-09
NMD-18
Download Original Data Files 5.2 MB
Download Dataset Parquet Files 5.3 MB
Download Dataset XYZ Files 3.6 MB
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Description :
3,000 Al-Ga-In sesquioxides with energies and band gaps. Relaxed and Vegard's Law geometries with formation energy and band gaps at DFT-PBE level of t...
Authors :
Christopher Sutton, Luca M. Ghiringhelli, Takenori...
Elements :
Al, Ga, In, O
Configurations : 3,000
Atoms : 185,070
Elements : 4
Downloads : 36
Methods : DFT-PBE
Software : FHI-aims
License : CC0-1.0
Date Added : 2023-04-24
DFT_polymorphs_PNAS_2022_PBE_TS_glycine_train
Download Original Data Files 25.7 MB
Download Dataset Parquet Files 42.8 MB
Download Dataset XYZ Files 36.4 MB
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Description :
Glycine training PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and...
Authors :
Venkat Kapil, Edgar A. Engel
Elements :
C, H, N, O
Configurations : 29,067
Atoms : 952,530
Elements : 4
Downloads : 36
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
License : CC-BY-4.0
Date Added : 2023-10-10
CA-9_RR_validation
Download Original Data Files 9.7 MB
Download Dataset Parquet Files 11.7 MB
Download Dataset XYZ Files 8.7 MB
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Description :
Random-random configurations from CA-9 dataset used during validation step for NNP_RR potential. CA-9 consists of configurations of carbon with curate...
Authors :
Daniel Hedman, Tom Rothe, Gustav Johansson, Fredri...
Elements :
C
Configurations : 4,001
Atoms : 218,129
Elements : 1
Downloads : 36
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-07-18
Vector-QM24_DFT_saddles
Download Dataset Parquet Files 29.2 MB
Download Dataset XYZ Files 12.7 MB
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Description :
Structures from Vector-QM24 (VQM24) that converged to saddle points during relaxation, with properties calculated using DFT. Vector-QM24 is a quantum ...
Authors :
Danish Khan, Anouar Benali, Scott Y. H. Kim, Guido...
Elements :
Br, C, Cl, F, H, N, O, P, S, Si
Configurations : 51,072
Atoms : 524,617
Elements : 10
Downloads : 35
Methods : DFT-ωB97X+D3
Software : Psi4
License : CC-BY-4.0
Date Added : 2025-11-03
NEP_qHPF_test
Download Original Data Files 117.8 KB
Download Dataset Parquet Files 221.6 KB
Download Dataset XYZ Files 138.6 KB
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Description :
The test set of a train and test set pair.The combined datasets comprise approximately 275 configurations of monolayer quasi-hexagonal-phase fullerene...
Authors :
Penghua Ying
Elements :
C
Configurations : 39
Atoms : 4,680
Elements : 1
Downloads : 35
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-06-30
mlearn_Si_train
Download Original Data Files 498.7 KB
Download Dataset Parquet Files 649.0 KB
Download Dataset XYZ Files 415.7 KB
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Description :
A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...
Authors :
Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...
Elements :
Si
Configurations : 214
Atoms : 13,233
Elements : 1
Downloads : 35
Methods : DFT-PBE
Software : VASP
License : BSD-3-Clause
Date Added : 2023-07-18
mlearn_Cu_train
Download Original Data Files 846.1 KB
Download Dataset Parquet Files 1.0 MB
Download Dataset XYZ Files 711.2 KB
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Description :
A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...
Authors :
Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...
Elements :
Cu
Configurations : 262
Atoms : 27,416
Elements : 1
Downloads : 35
Methods : DFT-PBE
Software : VASP
License : BSD-3-Clause
Date Added : 2023-07-18
Si-H-GAP_training
Download Original Data Files 6.8 MB
Download Dataset Parquet Files 3.6 MB
Download Dataset XYZ Files 2.4 MB
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Description :
A set of training configurations of hydrogenated liquid and amorphous silicon from the datasets for Si-H-GAP. Includes virial sigmas used for configur...
Authors :
Davis Unruh, Reza Vatan Meidanshahi, Stephen M. Go...
Elements :
H, Si
Configurations : 392
Atoms : 65,909
Elements : 2
Downloads : 35
Methods : DFT-PBE
Software : Quantum ESPRESSO
License : CC-BY-4.0
Date Added : 2023-11-22
OMat24_validation_rattled_500
Download Original Data Files 132.1 MB
Download Dataset Parquet Files 72.0 MB
Download Dataset XYZ Files 53.2 MB
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Description :
The rattled-500 validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations...
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 68,830
Atoms : 985,338
Elements : 85
Downloads : 35
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
flexible_molecules_JCP2021
Download Original Data Files 106.3 MB
Download Dataset Parquet Files 70.8 MB
Download Dataset XYZ Files 52.7 MB
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Description :
Configurations of azobenzene featuring a cis to trans thermal inversion through three channels: inversion, rotation, and rotation assisted by inversio...
Authors :
Valentin Vassilev-Galindo, Gregory Fonseca, Igor P...
Elements :
C, H, N, O
Configurations : 69,174
Atoms : 1,520,162
Elements : 4
Downloads : 35
Methods : DFT-PBE
Software : FHI-aims
License : CC0-1.0
Date Added : 2023-09-19
OC20_S2EF_val_ood_ads
Download Original Data Files 1.8 GB
Download Dataset Parquet Files 3.2 GB
Download Dataset XYZ Files 2.4 GB
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Description :
OC20_S2EF_val_ood_ads is the out-of-domain validation set of the OC20 Structure to Energy and Forces (S2EF) dataset featuring unseen adsorbate. Featur...
Authors :
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...
Elements :
Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...
Configurations : 999,838
Atoms : 72,858,155
Elements : 56
Downloads : 35
Methods : DFT-rPBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-07-16
Si_JCP_2017
Download Original Data Files 11.9 MB
Download Dataset Parquet Files 3.5 MB
Download Dataset XYZ Files 2.4 MB
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Description :
A dataset of 64-atom silicon configurations in four phases: cubic-diamond, (beta)-tin, R8, and liquid. MD simulations are run at 300, 600 and 900 K fo...
Authors :
Ekin D. Cubuk, Brad D. Malone, Berk Onat, Amos Wat...
Elements :
Si
Configurations : 1,110
Atoms : 71,040
Elements : 1
Downloads : 35
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-10-10
SAIT_semiconductors_ACS_2023_HfO_test
Download Original Data Files 10.0 MB
Download Dataset Parquet Files 16.3 MB
Download Dataset XYZ Files 12.7 MB
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Description :
Test configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets....
Authors :
Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, ...
Elements :
Hf, O
Configurations : 3,510
Atoms : 336,960
Elements : 2
Downloads : 35
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-01-10
LiSiPS_SSE_PBE
Download Original Data Files 100.1 MB
Download Dataset Parquet Files 57.1 MB
Download Dataset XYZ Files 72.7 MB
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Description :
Approximately 9,100 configurations of Li10SiP2S12, based on crystal structures from the Materials Project database, material ID mp-696129. One of two ...
Authors :
Jianxing Huang, Linfeng Zhang, Han Wang, Jinbao Zh...
Elements :
Li, P, S, Si
Configurations : 9,150
Atoms : 2,100,050
Elements : 4
Downloads : 35
Methods : DFT-PBE
Software : VASP 5.4.4
License : LGPL-3.0-only
Date Added : 2023-04-06
SAIT_semiconductors_ACS_2023_SiN_test
Download Original Data Files 4.8 MB
Download Dataset Parquet Files 8.5 MB
Download Dataset XYZ Files 6.3 MB
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Description :
Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors...
Authors :
Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, ...
Elements :
N, Si
Configurations : 2,866
Atoms : 165,559
Elements : 2
Downloads : 35
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-01-10
3BPA_test_dih_beta120
Download Original Data Files 1.1 MB
Download Dataset Parquet Files 3.6 MB
Download Dataset XYZ Files 2.0 MB
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Description :
Test configurations with fixed value for dihedral beta in alpha-gamma plane of 120 degreesfrom 3BPA dataset. Used to showcase the performance of line...
Authors :
Dávid Péter Kovács, Cas van der Oord, Jiri Kucera,...
Elements :
C, H, N, O
Configurations : 2,347
Atoms : 63,369
Elements : 4
Downloads : 35
Methods : DFT-ωB97X
Software : ORCA
License : CC-BY-4.0
Date Added : 2023-03-07
23-Single-Element-DNPs_RSCDD_2023-Ge
Download Original Data Files 26.4 MB
Download Dataset Parquet Files 6.0 MB
Download Dataset XYZ Files 7.3 MB
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Description :
Configurations of Ge from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
Ge
Configurations : 2,810
Atoms : 188,884
Elements : 1
Downloads : 35
Methods : DFT-PBE
Software : VASP
License : GPL-3.0-only
Date Added : 2023-10-09
WBe_PRB2019
Download Original Data Files 14.6 MB
Download Dataset Parquet Files 23.4 MB
Download Dataset XYZ Files 17.5 MB
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Description :
This data set was originally used to generate a multi-component linear SNAP potential for tungsten and beryllium as published in Wood, M. A., et. al. ...
Authors :
Mitchell A. Wood, Mary Alice Cusentino, Brian D. W...
Elements :
Be, W
Configurations : 25,055
Atoms : 524,332
Elements : 2
Downloads : 35
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-04-21
Carbon_GAP_JCP_2020
Download Original Data Files 34.8 MB
Download Dataset Parquet Files 58.0 MB
Download Dataset XYZ Files 46.6 MB
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Description :
GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structures with an accuracy approaching tha...
Authors :
Patrick Rowe, Volker L. Deringer, Piero Gasparotto...
Elements :
C
Configurations : 16,906
Atoms : 1,270,764
Elements : 1
Downloads : 35
Methods : DFT-optB88-vdW
Software : VASP
License : CC-BY-4.0
Date Added : 2023-03-08
W_LML-retrain_bulk_MD_test
Download Original Data Files 11.5 KB
Download Dataset Parquet Files 102.4 KB
Download Dataset XYZ Files 38.5 KB
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Description :
Test set from W_LML-retrain dataset, containing bulk tungsten calculations. The W_LML-retrain dataset contains DFT calculations used in testing a line...
Authors :
Berk Onat, Christoph Ortner, James R. Kermode
Elements :
W
Configurations : 8
Atoms : 1,996
Elements : 1
Downloads : 34
Methods : DFT-PBE
Software : VASP
License : MIT
Date Added : 2023-10-23
DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_test
Download Original Data Files 163.4 KB
Download Dataset Parquet Files 402.5 KB
Download Dataset XYZ Files 239.6 KB
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Description :
Glycine test PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and g...
Authors :
Venkat Kapil, Edgar A. Engel
Elements :
C, H, N, O
Configurations : 200
Atoms : 6,880
Elements : 4
Downloads : 34
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
License : CC-BY-4.0
Date Added : 2023-10-10
DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_validation
Download Original Data Files 139.6 KB
Download Dataset Parquet Files 345.2 KB
Download Dataset XYZ Files 203.6 KB
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Description :
Succinic acid validation PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic...
Authors :
Venkat Kapil, Edgar A. Engel
Elements :
C, H, O
Configurations : 200
Atoms : 5,600
Elements : 3
Downloads : 34
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
License : CC-BY-4.0
Date Added : 2023-10-10
WS22_toluene
Download Original Data Files 59.4 MB
Download Dataset Parquet Files 104.6 MB
Download Dataset XYZ Files 54.8 MB
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Description :
Configurations of toluene from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometr...
Authors :
Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mari...
Elements :
C, H
Configurations : 99,995
Atoms : 1,499,925
Elements : 2
Downloads : 34
Methods : DFT-PBE0
Software : Gaussian 09
License : CC-BY-4.0
Date Added : 2023-08-02
WS22_alanine
Download Original Data Files 63.4 MB
Download Dataset Parquet Files 116.3 MB
Download Dataset XYZ Files 58.9 MB
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Description :
Configurations of alanine from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometr...
Authors :
Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mari...
Elements :
C, H, N, O
Configurations : 119,991
Atoms : 1,559,883
Elements : 4
Downloads : 34
Methods : DFT-PBE0
Software : Gaussian 09
License : CC-BY-4.0
Date Added : 2023-08-02
OrbNet_Denali
Download Original Data Files 2.6 GB
Download Dataset Parquet Files 3.3 GB
Download Dataset XYZ Files 2.0 GB
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Description :
All DFT single-point calculations for the OrbNet Denali training set were carried out in Entos Qcore version 0.8.17 at the ωB97X-D3/def2-TZVP level of...
Authors :
Anders S. Christensen, Sai Krishna Sirumalla, Zhuo...
Elements :
B, Br, C, Ca, Cl, F, H, I, K, Li, Mg, N, Na, O, P, S, Si
Configurations : 2,337,230
Atoms : 104,937,852
Elements : 17
Downloads : 34
Methods : DFT-ωB97X+D3
Software : ENTOS QCORE 0.8.17
License : CC-BY-4.0
Date Added : 2023-08-09
HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_validation
Download Original Data Files 2.7 MB
Download Dataset Parquet Files 5.5 MB
Download Dataset XYZ Files 3.9 MB
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Description :
Validation configurations of Li8Mo2Ni7Ti7O32 from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Tay...
Authors :
April M. Cooper, Johannes Kästner, Alexander Urban...
Elements :
Li, Mo, Ni, O, Ti
Configurations : 1,792
Atoms : 100,352
Elements : 5
Downloads : 34
Methods : DFT-SCAN
Software : VASP
License : CC-BY-4.0
Date Added : 2023-12-07
23-Single-Element-DNPs_RSCDD_2023-Mg
Download Original Data Files 8.0 MB
Download Dataset Parquet Files 2.9 MB
Download Dataset XYZ Files 2.5 MB
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Description :
Configurations of Mg from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
Mg
Configurations : 2,938
Atoms : 57,353
Elements : 1
Downloads : 34
Methods : DFT-PBE
Software : VASP
License : GPL-3.0-only
Date Added : 2023-10-09
aleatoric_epistemic_error_AIC2023
Download Original Data Files 1.7 MB
Download Dataset Parquet Files 7.8 MB
Download Dataset XYZ Files 4.6 MB
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Description :
Dataset for H2CO, with and without added noise for testing the effects of noise on quality of fit. Configurations sets are included for clean energy v...
Authors :
Sugata Goswami, Silvan Käser, Raymond J. Bemish, M...
Elements :
C, H, O
Configurations : 28,808
Atoms : 115,232
Elements : 3
Downloads : 34
Methods : MP2
Software : Gaussian 09
License : CC-BY-NC-ND-4.0
Date Added : 2024-10-09
Au-PBE_MSMSE_2021
Download Original Data Files 22.9 MB
Download Dataset Parquet Files 15.6 MB
Download Dataset XYZ Files 14.7 MB
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Description :
Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential.
Authors :
Yinan Wang, Xiaoyang Wang, Linfeng Zhang, Ben Xu, ...
Elements :
Au
Configurations : 9,754
Atoms : 161,580
Elements : 1
Downloads : 34
Methods : DFT-PBE+D3
Software : VASP, DP-GEN
License : LGPL-3.0-only
Date Added : 2023-12-11
xxMD-CASSCF_test
Download Original Data Files 27.3 MB
Download Dataset Parquet Files 68.9 MB
Download Dataset XYZ Files 48.7 MB
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Description :
Test dataset from xxMD-CASSCF. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajectorie...
Authors :
Zihan Pengmei, Yinan Shu, Junyu Liu
Elements :
C, H, N, O, S
Configurations : 21,700
Atoms : 403,800
Elements : 5
Downloads : 34
Methods : SA-CASSCF
Software : OpenMolcas 22.06
License : CC-BY-4.0
Date Added : 2023-11-21
ChIMES_C_2.0-Small_2025
Download Original Data Files 11.1 MB
Download Dataset Parquet Files 4.8 MB
Download Dataset XYZ Files 3.9 MB
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Description :
The ChIMES C 2.0 Small dataset consists of initial structures of carbon calculated at the DFT level using VASP and trajectories produced using the ChI...
Authors :
Rebecca K. Lindsey, Nir Goldman, Laurence E. Fried
Elements :
C
Configurations : 601
Atoms : 117,976
Elements : 1
Downloads : 33
Methods : DFT-PBE
Software : ChIMES
License : CC-BY-4.0
Date Added : 2025-07-29
JARVIS_AGRA_CHO
Download Original Data Files 186.6 KB
Download Dataset Parquet Files 310.4 KB
Download Dataset XYZ Files 176.4 KB
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Description :
The JARVIS_AGRA_CHO dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains ...
Authors :
Zhi Wen Chen, Zachary Gariepy, Lixin Chen, Xue Yao...
Elements :
C, Co, Cu, Fe, H, Mo, Ni, O
Configurations : 216
Atoms : 14,472
Elements : 8
Downloads : 33
Methods : DFT-PBE+D3
Software : VASP
License : CC-BY-4.0
Date Added : 2023-09-13
N_O_F_columns_non-bonded_vdW_potential_JCP2023
Download Original Data Files 1.6 MB
Download Dataset Parquet Files 160.2 KB
Download Dataset XYZ Files 41.0 KB
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Description :
This dataset contains structures of materials from the N (15th), O (16th) and F (16th) columns of the periodic table used for generating a 2-body non-...
Authors :
Peng Geng, Sergey Zybin, Saber Naserifar, William ...
Elements :
As, At, Bi, O, P, Po, S, Sb, Se, Te
Configurations : 262
Atoms : 1,494
Elements : 10
Downloads : 33
Methods : DFT-PBE
Software : VASP 5.4.4
License : CC-BY-4.0
Date Added : 2024-01-09
3BPA_train_mixed
Download Original Data Files 395.2 KB
Download Dataset Parquet Files 964.3 KB
Download Dataset XYZ Files 511.7 KB
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Description :
Training configurations with MD simulation performed at 300K, 600K and 1200K from 3BPA dataset, used to showcase the performance of linear atomic clus...
Authors :
Dávid Péter Kovács, Cas van der Oord, Jiri Kucera,...
Elements :
C, H, N, O
Configurations : 500
Atoms : 13,500
Elements : 4
Downloads : 33
Methods : DFT-ωB97X
Software : ORCA
License : CC-BY-4.0
Date Added : 2023-03-07
DFT_polymorphs_PNAS_2022_PBE_TS_glycine_test
Download Original Data Files 469.7 KB
Download Dataset Parquet Files 1.0 MB
Download Dataset XYZ Files 665.1 KB
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Description :
Glycine test PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and gly...
Authors :
Venkat Kapil, Edgar A. Engel
Elements :
C, H, N, O
Configurations : 500
Atoms : 17,710
Elements : 4
Downloads : 33
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
License : CC-BY-4.0
Date Added : 2023-10-10
sGDML_Aspirin_ccsd_NC2018_train
Download Original Data Files 805.4 KB
Download Dataset Parquet Files 1.5 MB
Download Dataset XYZ Files 793.1 KB
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Description :
The train set of a train/test pair from the aspirin dataset from sGDML. To create the coupled cluster datasets, the data used for training the models ...
Authors :
Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Mü...
Elements :
C, H, O
Source Data : http://sgdml.org/
Configurations : 996
Atoms : 20,916
Elements : 3
Downloads : 33
Methods : CCSD
Software : Psi4
License : MIT
Date Added : 2023-09-18
HPt_NC_2022
Download Original Data Files 102.4 MB
Download Dataset Parquet Files 127.6 MB
Download Dataset XYZ Files 147.1 MB
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Description :
A training dataset of 90,000 configurations with interaction properties between H2 and Pt(111) surfaces.
Authors :
Jonathan Vandermause, Yu Xie, Jin Soo Lim, Cameron...
Elements :
H, Pt
Configurations : 90,731
Atoms : 5,705,442
Elements : 2
Downloads : 33
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-02-07
CGM-MLP_natcomm2023_GAP_20
Download Original Data Files 10.1 MB
Download Dataset Parquet Files 16.1 MB
Download Dataset XYZ Files 13.8 MB
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Description :
Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learni...
Authors :
Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...
Elements :
C, Cu
Configurations : 6,178
Atoms : 400,485
Elements : 2
Downloads : 33
Methods : DFT-PBE+D3
Software : CP2K
License : MIT
Date Added : 2024-01-12
JARVIS_2DMatPedia
Download Original Data Files 1.2 MB
Download Dataset Parquet Files 4.2 MB
Download Dataset XYZ Files 1.6 MB
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Description :
The JARVIS-2DMatPedia dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains con...
Authors :
Jun Zhou, Lei Shen, Miguel Dias Costa, Kristin A. ...
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Other Links :
https://jarvis.nist.gov/
Configurations : 6,351
Atoms : 66,295
Elements : 83
Downloads : 33
Methods : DFT-optB88-vdW
Software : VASP
License : CC-BY-4.0
Date Added : 2023-08-25
CA-9_test
Download Original Data Files 3.5 MB
Download Dataset Parquet Files 5.0 MB
Download Dataset XYZ Files 4.3 MB
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Description :
Test configurations from CA-9 dataset used to evaluate trained NNPs.CA-9 consists of configurations of carbon with curated subsets chosen to test the ...
Authors :
Daniel Hedman, Tom Rothe, Gustav Johansson, Fredri...
Elements :
C
Configurations : 2,726
Atoms : 206,238
Elements : 1
Downloads : 33
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-07-18
water_ice_JCP_2020
Download Original Data Files 50.8 MB
Download Dataset Parquet Files 59.7 MB
Download Dataset XYZ Files 67.3 MB
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Description :
Starting from a single reference ab initio simulation, we use active learning to expand into new state points and to describe the quantum nature of th...
Authors :
Christoph Schran, Kyrstof Brezina, Ondrej Marsalek
Elements :
H, O
Configurations : 8,814
Atoms : 2,304,144
Elements : 2
Downloads : 33
Methods : DFT-revPBE0+D3
Software : CP2K
License : CC0-1.0
Date Added : 2023-10-30
Zn_MTP_CMS2023
Download Original Data Files 5.8 MB
Download Dataset Parquet Files 9.3 MB
Download Dataset XYZ Files 7.2 MB
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Description :
A training dataset of diverse atomic configurations of Zn, varying in aggregation states, crystal structures, defect types, and sizes. The aim was to ...
Authors :
Haojie Mei, Luyao Cheng, Liang Chen, Feifei Wang, ...
Elements :
Zn
Configurations : 13,299
Atoms : 276,240
Elements : 1
Downloads : 33
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-01-09
aC_JCP_2023
Download Original Data Files 113.4 MB
Download Dataset Parquet Files 146.0 MB
Download Dataset XYZ Files 154.5 MB
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Description :
The amorphous carbon dataset was generated using ab initio calculations with VASP software. We utilized the LDA exchange-correlation functional and th...
Authors :
Emi Minamitani, Ippei Obayashi, Koji Shimizu, Sato...
Elements :
C
Configurations : 20,194
Atoms : 5,191,888
Elements : 1
Downloads : 33
Methods : DFT-LDA
Software : VASP
License : CC-BY-4.0
Date Added : 2023-10-31
MD22_AT_AT
Download Original Data Files 25.9 MB
Download Dataset Parquet Files 47.7 MB
Download Dataset XYZ Files 40.4 MB
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Description :
Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
Authors :
Stefan Chmiela, Valentin Vassilev-Galindo, Oliver ...
Elements :
C, H, N, O
Source Data : http://sgdml.org/
Configurations : 19,999
Atoms : 1,199,940
Elements : 4
Downloads : 33
Methods : DFT-PBE+MBE
Software : FHI-aims
License : CC0-1.0
Date Added : 2023-10-07
OMat24_validation_rattled_300
Download Original Data Files 119.3 MB
Download Dataset Parquet Files 64.9 MB
Download Dataset XYZ Files 47.8 MB
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Description :
The rattled-300 validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations...
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 62,451
Atoms : 883,431
Elements : 84
Downloads : 33
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
Graphene-hBN_and_Graphene-Graphene_DFT_D2
Download Original Data Files 44.2 KB
Download Dataset Parquet Files 192.5 KB
Download Dataset XYZ Files 70.8 KB
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Description :
The DFT with D2 vdW corrections split of the Graphene-hBN_and_Graphene-Graphene dataset. This dataset family (see other Graphene-hBN_and_Graphene_Grap...
Authors :
Kittithat Krongchon, Lucas K. Wagner, Tawfiqur Rak...
Elements :
B, C, N
Configurations : 368
Atoms : 13,248
Elements : 3
Downloads : 32
Methods : DFT-PBE+D2
Software : Quantum ESPRESSO
License : CC-BY-4.0
Date Added : 2025-10-08
Vector-QM24_DFT_all
Download Dataset Parquet Files 435.9 MB
Download Dataset XYZ Files 194.3 MB
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Description :
All structures calculated for Vector-QM24 (VQM24) with properties calculated using DFT. Vector-QM24 is a quantum chemistry dataset of ~836 thousand sm...
Authors :
Danish Khan, Anouar Benali, Scott Y. H. Kim, Guido...
Elements :
Br, C, Cl, F, H, N, O, P, S, Si
Configurations : 784,838
Atoms : 8,079,877
Elements : 10
Downloads : 32
Methods : DFT-ωB97X+D3
Software : Psi4
License : CC-BY-4.0
Date Added : 2025-10-31
mlearn_Ni_test
Download Original Data Files 103.5 KB
Download Dataset Parquet Files 149.7 KB
Download Dataset XYZ Files 88.0 KB
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Description :
A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...
Authors :
Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...
Elements :
Ni
Configurations : 31
Atoms : 3,158
Elements : 1
Downloads : 32
Methods : DFT-PBE
Software : VASP
License : BSD-3-Clause
Date Added : 2023-07-18
ComBat
Download Original Data Files 106.0 KB
Download Dataset Parquet Files 186.5 KB
Download Dataset XYZ Files 102.5 KB
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Description :
DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using ...
Authors :
Rasha Atwi, Matthew Bliss, Maxim Makeev, Nav Nidhi...
Elements :
C, F, H, Li, N, O, P, S, Si
Configurations : 174
Atoms : 4,719
Elements : 9
Downloads : 32
Methods : DFT-B3LYP
Software : Gaussian 16
License : MIT
Date Added : 2023-06-30
TiMoS_alloys_CMS2021
Download Original Data Files 734.6 KB
Download Dataset Parquet Files 202.9 KB
Download Dataset XYZ Files 98.1 KB
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Description :
Training set (DFT output) for CE models and MC simulation output for the manuscript 'Phase behaviour of (Ti:Mo)S2binary alloys arising from electron-l...
Authors :
Andrea Silva, Tomas Polcar, Denis Kramer
Elements :
Mo, S, Ti
Configurations : 259
Atoms : 3,996
Elements : 3
Downloads : 32
Methods : DFT-SCAN+rVV10
Software : VASP 5.4.3
License : CC-BY-4.0
Date Added : 2023-04-25
pure_magnesium_DFT_PRM2020
Download Original Data Files 37.3 MB
Download Dataset Parquet Files 285.4 KB
Download Dataset XYZ Files 190.6 KB
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Description :
This dataset provides DFT (as implemented in VASP) calculations for pure magnesium. Configuration sets include bulk, generalized stacking fault energi...
Authors :
Binglun Yin, Markus Stricker, W. A. Curtin
Elements :
Mg
Configurations : 405
Atoms : 10,730
Elements : 1
Downloads : 32
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-02-06
HO_LiMoNiTi_NPJCM_2020_bulk_water_train_test
Download Original Data Files 3.8 MB
Download Dataset Parquet Files 6.7 MB
Download Dataset XYZ Files 5.2 MB
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Description :
Training and testing configurations of bulk water from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by ...
Authors :
April M. Cooper, Johannes Kästner, Alexander Urban...
Elements :
H, O
Configurations : 700
Atoms : 134,400
Elements : 2
Downloads : 32
Methods : DFT-revPBE+D3
Software : VASP
License : CC-BY-4.0
Date Added : 2023-12-07
HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_train
Download Original Data Files 1.2 MB
Download Dataset Parquet Files 2.8 MB
Download Dataset XYZ Files 1.8 MB
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Description :
Training configurations of Li8Mo2Ni7Ti7O32 from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylo...
Authors :
April M. Cooper, Johannes Kästner, Alexander Urban...
Elements :
Li, Mo, Ni, O, Ti
Configurations : 824
Atoms : 46,144
Elements : 5
Downloads : 32
Methods : DFT-SCAN
Software : VASP
License : CC-BY-4.0
Date Added : 2023-12-07
oxygen-vacancy_defects_in_Cu2O(111)
Download Original Data Files 1.2 GB
Download Dataset Parquet Files 12.6 MB
Download Dataset XYZ Files 10.5 MB
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Description :
This dataset investigates the effect of defects, such as copper and oxygen vacancies, in cuprous oxide films. Structures include oxygen vacancies form...
Authors :
Nanchen Dongfang, Marcella Iannuzzi, Yasmine Al-Ha...
Elements :
Cu, O
Configurations : 855
Atoms : 604,801
Elements : 2
Downloads : 32
Methods : DFT-PBE+U+D3
Software : CP2K
License : CC-BY-4.0
Date Added : 2024-01-19
JARVIS_MEGNet
Download Original Data Files 386.7 MB
Download Dataset Parquet Files 387.8 MB
Download Dataset XYZ Files 42.3 MB
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Description :
The JARVIS-MEGNet dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains configu...
Authors :
Chi Chen, Weike Ye, Yunxing Zuo, Chen Zheng, Shyue...
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Other Links :
https://jarvis.nist.gov/
Configurations : 69,215
Atoms : 2,070,556
Elements : 89
Downloads : 32
Methods : DFT-PBE
Software : VASP
License : NIST-PD
Date Added : 2023-08-23
WS22_o-hbdi
Download Original Data Files 101.9 MB
Download Dataset Parquet Files 161.2 MB
Download Dataset XYZ Files 94.9 MB
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Description :
Configurations of o-hbdi from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometri...
Authors :
Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mari...
Elements :
C, H, N, O
Configurations : 119,995
Atoms : 2,639,890
Elements : 4
Downloads : 32
Methods : DFT-PBE0
Software : Gaussian 09
License : CC-BY-4.0
Date Added : 2023-08-02
COHInPt_schaaf_2023
Download Original Data Files 1.0 MB
Download Dataset Parquet Files 5.3 MB
Download Dataset XYZ Files 4.0 MB
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Description :
Training and simulation data from machine learning force field model applied to steps of the hydrogenation of carbon dioxide to methanol over an indiu...
Authors :
Lars Schaaf, Edvin Fako, Sandip De, Ansgar Schafer...
Elements :
C, H, In, O, Pt
Configurations : 1,994
Atoms : 163,746
Elements : 5
Downloads : 32
Methods : DFT-PBE
Software : Quantum ESPRESSO
License : CC-BY-4.0
Date Added : 2023-07-05
Co_dimer_JPCA_2022
Download Original Data Files 2.2 MB
Download Dataset Parquet Files 3.7 MB
Download Dataset XYZ Files 3.0 MB
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Description :
This dataset contains dimer molecules of Co(II) with potential energy calculations for structures with ferromagnetic and antiferromagnetic spin config...
Authors :
Sijin Ren, Eric Fonseca, William Perry, Hai-Ping C...
Elements :
C, Cl, Co, H, N, O, P, S
Configurations : 2,158
Atoms : 188,149
Elements : 8
Downloads : 32
Methods : DFT-PBE
Software : Gaussian 16
License : MIT
Date Added : 2023-10-23
JARVIS_mlearn
Download Original Data Files 2.1 MB
Download Dataset Parquet Files 5.1 MB
Download Dataset XYZ Files 3.5 MB
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Description :
The JARVIS_mlearn dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains config...
Authors :
Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...
Elements :
Cu, Ge, Li, Mo, Ni, Si
Configurations : 1,566
Atoms : 115,742
Elements : 6
Downloads : 32
Methods : DFT-PBE
Software : VASP 5.4.1
License : CC-BY-4.0
Date Added : 2023-09-13
3BPA_test_dih_beta180
Download Original Data Files 1.1 MB
Download Dataset Parquet Files 3.6 MB
Download Dataset XYZ Files 2.0 MB
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Description :
Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of line...
Authors :
Dávid Péter Kovács, Cas van der Oord, Jiri Kucera,...
Elements :
C, H, N, O
Configurations : 2,350
Atoms : 63,450
Elements : 4
Downloads : 32
Methods : DFT-ωB97X
Software : ORCA
License : CC-BY-4.0
Date Added : 2023-03-07
AgPd_NPJ_2021
Download Original Data Files 200.2 KB
Download Dataset Parquet Files 628.7 KB
Download Dataset XYZ Files 524.5 KB
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Description :
The dataset consists of energies, forces and virials for DFT-VASP-generated Ag-Pd systems. The data was used to fit an active learned dataset which wa...
Authors :
Conrad W. Rosenbrock, Konstantin Gubaev, Alexander...
Elements :
Ag, Pd
Configurations : 993
Atoms : 7,260
Elements : 2
Downloads : 32
Methods : DFT-PBE
Software : VASP
License : MIT
Date Added : 2023-12-11
DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_train
Download Original Data Files 1.4 MB
Download Dataset Parquet Files 2.9 MB
Download Dataset XYZ Files 1.9 MB
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Description :
Succinic acid training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic a...
Authors :
Venkat Kapil, Edgar A. Engel
Elements :
C, H, O
Configurations : 1,800
Atoms : 50,400
Elements : 3
Downloads : 32
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
License : CC-BY-4.0
Date Added : 2023-10-10
LiSiPS_SSE_PBEsol
Download Original Data Files 16.2 MB
Download Dataset Parquet Files 9.3 MB
Download Dataset XYZ Files 10.9 MB
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Description :
Approximately 2,300 configurations of Li10SiP2S12, based on crystal structures from the Materials Project database, material ID mp-696129. One of two ...
Authors :
Jianxing Huang, Linfeng Zhang, Han Wang, Jinbao Zh...
Elements :
Li, P, S, Si
Configurations : 2,356
Atoms : 313,100
Elements : 4
Downloads : 32
Methods : DFT-PBEsol
Software : VASP 5.4.4
License : LGPL-3.0-only
Date Added : 2023-04-06
sGDML_Benzene_DFT_NC2018
Download Original Data Files 21.1 MB
Download Dataset Parquet Files 39.5 MB
Download Dataset XYZ Files 24.9 MB
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Description :
The data used for training the DFT models were created running ab initio MD in the NVT ensemble using the Nosé-Hoover thermostat at 500 K during a 200...
Authors :
Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Mü...
Elements :
C, H
Source Data : http://sgdml.org/
Configurations : 49,862
Atoms : 598,344
Elements : 2
Downloads : 32
Methods : DFT-PBE+TS
Software : FHI-aims
License : MIT
Date Added : 2023-09-18
PtNi_alloy_NPJ2022
Download Original Data Files 37.3 MB
Download Dataset Parquet Files 40.7 MB
Download Dataset XYZ Files 33.3 MB
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Description :
DFT dataset consisting of 6828 resampled Pt-Ni alloys used for training an NNP. The energy and forces of each structure in the resampled database are ...
Authors :
Shuang Han, Giovanni Barcaro, Alessandro Fortunell...
Elements :
Ni, Pt
Configurations : 6,820
Atoms : 1,072,856
Elements : 2
Downloads : 32
Methods : DFT-rPBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-04-24
Si_Al_Ti_Seko_PRB_2019_test
Download Original Data Files 347.7 MB
Download Dataset Parquet Files 11.1 MB
Download Dataset XYZ Files 8.0 MB
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Description :
Training sets from Si_Al_Ti_Seko_PRB_2019. This dataset is compiled of 10,000 selected structures from the ICSD, divided into training and test sets. ...
Authors :
Atsuto Seko, Atsushi Togo, Isao Tanaka
Elements :
Al, Si, Ti
Configurations : 3,989
Atoms : 197,628
Elements : 3
Downloads : 32
Methods : DFT-PBE
Software : VASP
License : CC0-1.0
Date Added : 2023-12-11
Nb_PRM2019
Download Original Data Files 15.6 MB
Download Dataset Parquet Files 3.6 MB
Download Dataset XYZ Files 2.1 MB
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Description :
This dataset was designed to enable machine-learning of Nb elastic, thermal, and defect properties, as well as surface energetics, melting, and the st...
Authors :
Jesper Byggmästar, Kai Nordlund, Flyura Djurabekov...
Elements :
Nb
Configurations : 3,787
Atoms : 45,641
Elements : 1
Downloads : 32
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-06-30
JARVIS_QMOF
Download Original Data Files 58.2 MB
Download Dataset Parquet Files 47.8 MB
Download Dataset XYZ Files 35.6 MB
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Description :
The JARVIS_QMOF dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configur...
Authors :
Andrew S. Rosen, Shaelyn M. Iyer, Debmalya Ray, Zh...
Elements :
Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co...
Other Links :
https://jarvis.nist.gov/
Configurations : 20,425
Atoms : 2,321,633
Elements : 79
Downloads : 32
Methods : DFT-PBE+D3(BJ)
Software : VASP 5.4.4
License : CC-BY-4.0
Date Added : 2023-09-13
Open_Molecular_Crystals_2025_OMC25_validation
Download Original Data Files 8.1 GB
Download Dataset Parquet Files 5.6 GB
Download Dataset XYZ Files 5.0 GB
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Description :
The validation split of OMC25. Open Molecular Crystals 2025 (OMC25) is a molecular crystal dataset produced by Meta. The OE62 dataset was used as a so...
Authors :
Vahe Gharakhanyan, Luis Barroso-Luque, Yi Yang, Mu...
Elements :
B, Br, C, Cl, F, H, I, N, O, P, S, Si
Configurations : 1,386,816
Atoms : 178,106,924
Elements : 12
Downloads : 31
Methods : DFT-PBE
Software : VASP 6.3
License : CC-BY-4.0
Date Added : 2025-10-07
mlearn_Cu_test
Download Original Data Files 100.8 KB
Download Dataset Parquet Files 142.4 KB
Download Dataset XYZ Files 84.9 KB
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Description :
A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...
Authors :
Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...
Elements :
Cu
Configurations : 31
Atoms : 3,178
Elements : 1
Downloads : 31
Methods : DFT-PBE
Software : VASP
License : BSD-3-Clause
Date Added : 2023-07-18
linear_magnetic_coefficient_in_Cr2O3_JPCM2024
Download Original Data Files 107.4 MB
Download Dataset Parquet Files 111.2 KB
Download Dataset XYZ Files 62.5 KB
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Description :
We establish the sign of the linear magnetoelectric (ME) coefficient, α, in chromia, Cr₂O₃. Cr₂O₃ is the prototypical linear ME material, in which an ...
Authors :
Eric Bousquet, Eddy Lelièvre-Berna, Navid Qureshi,...
Elements :
Cr, O
Configurations : 165
Atoms : 1,650
Elements : 2
Downloads : 31
Methods : DFT-LDA
Software : VASP
License : CC-BY-4.0
Date Added : 2024-04-05
DFT_polymorphs_PNAS_2022_PBE0_MBD_benzene_test
Download Original Data Files 138.6 KB
Download Dataset Parquet Files 350.6 KB
Download Dataset XYZ Files 202.6 KB
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Description :
Benzene test PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and g...
Authors :
Venkat Kapil, Edgar A. Engel
Elements :
C, H
Configurations : 200
Atoms : 5,760
Elements : 2
Downloads : 31
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
License : CC-BY-4.0
Date Added : 2023-10-10
JARVIS_TinNet_N
Download Original Data Files 11.0 KB
Download Dataset Parquet Files 144.8 KB
Download Dataset XYZ Files 43.2 KB
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Description :
The JARVIS_TinNet dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains config...
Authors :
Shih-Han Wang, Hemanth Somarajan Pillai, Siwen Wan...
Elements :
Ag, Au, Cd, Co, Cr, Cu, Fe, H, Hf, Ir, Mn, Mo, N, Nb, Ni...
Configurations : 329
Atoms : 6,251
Elements : 27
Downloads : 31
Methods : DFT-rPBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-09-05
calcium_ferrites_as_cathodes_ca4fe9o17
Download Original Data Files 4.6 MB
Download Dataset Parquet Files 1.2 MB
Download Dataset XYZ Files 908.5 KB
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Description :
Dataset for "Appraisal of calcium ferrites as cathodes for calcium rechargeable batteries: DFT, synthesis, characterization and electrochemistry of Ca...
Authors :
M. Elena Arroyo-de Dompablo, José Luis Casals
Elements :
Ca, Fe, O
Configurations : 345
Atoms : 35,462
Elements : 3
Downloads : 31
Methods : DFT-PBE
Software : VASP 4.6.35
License : CC-BY-4.0
Date Added : 2024-02-01
sGDML_Malonaldehyde_ccsdt_NC2018_test
Download Original Data Files 197.9 KB
Download Dataset Parquet Files 398.1 KB
Download Dataset XYZ Files 194.0 KB
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Description :
The test set of a train/test pair from the malonaldehyde dataset from sGDML. To create the coupled cluster datasets, the data used for training the mo...
Authors :
Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Mü...
Elements :
C, H, O
Source Data : http://sgdml.org/
Configurations : 500
Atoms : 4,500
Elements : 3
Downloads : 31
Methods : CCSD(T)
Software : Psi4
License : MIT
Date Added : 2023-09-18
sGDML_Ethanol_ccsdt_NC2018_test
Download Original Data Files 384.1 KB
Download Dataset Parquet Files 786.7 KB
Download Dataset XYZ Files 380.1 KB
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Description :
The test set of a train/test pair from the ethanol dataset from sGDML. To create the coupled cluster datasets, the data used for training the models w...
Authors :
Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Mü...
Elements :
C, H, O
Source Data : http://sgdml.org/
Configurations : 1,000
Atoms : 9,000
Elements : 3
Downloads : 31
Methods : CCSD(T)
Software : Psi4
License : MIT
Date Added : 2023-09-18
C7H10O2
Download Original Data Files 4.2 MB
Download Dataset Parquet Files 5.2 MB
Download Dataset XYZ Files 2.4 MB
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Description :
6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory.
Authors :
Raghunathan Ramakrishnan, Pavlo Dral, Matthias Rup...
Elements :
C, H, O
Configurations : 6,094
Atoms : 115,786
Elements : 3
Downloads : 31
Methods : G4MP2
Software : Gaussian 09
License : CC0-1.0
Date Added : 2023-06-30
JARVIS_ALIGNN_FF
Download Original Data Files 57.5 MB
Download Dataset Parquet Files 214.0 MB
Download Dataset XYZ Files 112.6 MB
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Description :
The JARVIS_ALIGNN_FF dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset is a subset ...
Authors :
Kamal Choudhary, Brian DeCost, Lily Major, Keith B...
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Configurations : 304,146
Atoms : 3,178,329
Elements : 89
Downloads : 31
Methods : IP-ALIGNN-FF
Software : VASP
License : CC-BY-4.0
Date Added : 2023-09-13
MTPu_2023
Download Original Data Files 1.8 MB
Download Dataset Parquet Files 2.8 MB
Download Dataset XYZ Files 2.1 MB
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Description :
A comprehensive database generated using density functional theory simulations, encompassing a wide range of crystal structures, point defects, extend...
Authors :
Karim Zongo, Hao Sun, Claudiane Ouellet-Plamondon,...
Elements :
O, Si
Configurations : 1,061
Atoms : 71,594
Elements : 2
Downloads : 31
Methods : DFT-PBE
Software : Quantum ESPRESSO
License : CC-BY-4.0
Date Added : 2024-01-02
23-Single-Element-DNPs_RSCDD_2023-I
Download Original Data Files 18.6 MB
Download Dataset Parquet Files 4.7 MB
Download Dataset XYZ Files 4.7 MB
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Description :
Configurations of I from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpo...
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
I
Configurations : 4,436
Atoms : 113,623
Elements : 1
Downloads : 31
Methods : DFT-PBE
Software : VASP
License : GPL-3.0-only
Date Added : 2023-10-09
CGM-MLP_natcomm2023_Ti-C_deposition
Download Original Data Files 5.4 MB
Download Dataset Parquet Files 7.6 MB
Download Dataset XYZ Files 7.5 MB
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Description :
Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Ti surface. This dataset was one of the datasets used in training during the p...
Authors :
Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...
Elements :
C, Ti
Configurations : 1,309
Atoms : 259,636
Elements : 2
Downloads : 31
Methods : DFT-PBE+D3
Software : CP2K
License : MIT
Date Added : 2024-01-12
SAIT_semiconductors_ACS_2023_HfO_validation
Download Original Data Files 10.0 MB
Download Dataset Parquet Files 16.3 MB
Download Dataset XYZ Files 12.7 MB
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Description :
Validation configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors dat...
Authors :
Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, ...
Elements :
Hf, O
Configurations : 3,510
Atoms : 336,960
Elements : 2
Downloads : 31
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-01-10
23-Single-Element-DNPs_RSCDD_2023-Os
Download Original Data Files 14.8 MB
Download Dataset Parquet Files 4.8 MB
Download Dataset XYZ Files 4.9 MB
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Description :
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
Os
Configurations : 4,624
Atoms : 114,840
Elements : 1
Downloads : 31
Methods : DFT-PBE
Software : VASP
License : GPL-3.0-only
Date Added : 2023-10-09
23-Single-Element-DNPs_RSCDD_2023-Nb
Download Original Data Files 16.2 MB
Download Dataset Parquet Files 2.9 MB
Download Dataset XYZ Files 2.5 MB
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Description :
Configurations of Nb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
Nb
Configurations : 3,114
Atoms : 54,086
Elements : 1
Downloads : 31
Methods : DFT-PBE
Software : VASP
License : GPL-3.0-only
Date Added : 2023-10-09
REANN_CO2_Ni100
Download Original Data Files 10.0 MB
Download Dataset Parquet Files 14.0 MB
Download Dataset XYZ Files 10.9 MB
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Description :
Approximately 9,850 configurations of CO2 with a movable Ni(100) surface.
Authors :
Yaolong Zhang, Junfan Xia, Bin Jiang
Elements :
C, Ni, O
Configurations : 9,845
Atoms : 383,955
Elements : 3
Downloads : 31
Methods : DFT-PBE
Software : VASP
License : MIT
Date Added : 2023-03-03
CA-9_RR_training
Download Original Data Files 48.1 MB
Download Dataset Parquet Files 56.8 MB
Download Dataset XYZ Files 43.8 MB
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Description :
Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chos...
Authors :
Daniel Hedman, Tom Rothe, Gustav Johansson, Fredri...
Elements :
C
Configurations : 20,012
Atoms : 1,099,992
Elements : 1
Downloads : 31
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-07-18
Si_Al_Ti_Seko_PRB_2019_train
Download Original Data Files 2.8 GB
Download Dataset Parquet Files 94.3 MB
Download Dataset XYZ Files 71.5 MB
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Description :
Test sets from Si_Al_Ti_Seko_PRB_2019. This dataset is compiled of 10,000 selected structures from the ICSD, divided into training and test sets. The ...
Authors :
Atsuto Seko, Atsushi Togo, Isao Tanaka
Elements :
Al, Si, Ti
Configurations : 36,152
Atoms : 1,774,526
Elements : 3
Downloads : 31
Methods : DFT-PBE
Software : VASP
License : CC0-1.0
Date Added : 2023-12-11
OMat24_validation_rattled_1000_subsampled
Download Original Data Files 74.6 MB
Download Dataset Parquet Files 40.8 MB
Download Dataset XYZ Files 29.7 MB
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Description :
The rattled-1000-subsampled validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) ...
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 38,271
Atoms : 549,832
Elements : 87
Downloads : 31
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
CA-9_BB_training
Download Original Data Files 46.1 MB
Download Dataset Parquet Files 54.8 MB
Download Dataset XYZ Files 42.1 MB
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Description :
Binning-binning configurations from CA-9 dataset used for training NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets ch...
Authors :
Daniel Hedman, Tom Rothe, Gustav Johansson, Fredri...
Elements :
C
Configurations : 20,006
Atoms : 1,053,753
Elements : 1
Downloads : 31
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-07-18
Cu_FHI-aims_NPJCM_2021
Download Original Data Files 9.9 MB
Download Dataset Parquet Files 30.9 MB
Download Dataset XYZ Files 12.4 MB
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Description :
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variant...
Authors :
Yury Lysogorskiy, Cas van der Oord, Anton Bochkare...
Elements :
Cu
Configurations : 46,327
Atoms : 307,430
Elements : 1
Downloads : 31
Methods : DFT-PBE
Software : FHI-aims
License : CC-BY-4.0
Date Added : 2023-06-30
Massive_Atomic_Diversity_MAD_train
Download Original Data Files 68.1 MB
Download Dataset Parquet Files 97.6 MB
Download Dataset XYZ Files 74.6 MB
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Description :
The training split of the MAD (Massive Atomic Diversity) dataset. From the creators: Starting from relatively small sets of stable structures, the dat...
Authors :
Arslan Mazitov, Sofiia Chorna, Guillaume Fraux, Ma...
Elements :
Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 76,482
Atoms : 2,064,229
Elements : 85
Downloads : 30
Methods : DFT-PBEsol
Software : VASP
License : CC-BY-4.0
Date Added : 2025-08-05
TSFF_PLOS_2022
Download Original Data Files 294.4 KB
Download Dataset Parquet Files 15.8 KB
Download Dataset XYZ Files 4.8 KB
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Description :
One configuration of an enzyme: training data for a quantum-guided molecular mechanics model.
Authors :
Taylor R. Quinn, Himani N. Patel, Kevin H. Koh, Br...
Elements :
C, H, N, O, S
Configurations : 1
Atoms : 117
Elements : 5
Downloads : 30
Methods : DFT-RM06
Software : Gaussian 09
License : CC-BY-4.0
Date Added : 2023-02-09
BOTnet_ACAC_2022_H_transfer
Download Original Data Files 2.9 KB
Download Dataset Parquet Files 21.0 KB
Download Dataset XYZ Files 6.5 KB
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Description :
NEB path of proton transfer reaction between the two forms of acetylacetone. Acetylacetone dataset generated from a long molecular dynamics simulation...
Authors :
Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, ...
Elements :
C, H, O
Configurations : 15
Atoms : 225
Elements : 3
Downloads : 30
Methods : DFT-PBE+D3
Software : ORCA 5.0
License : MIT
Date Added : 2023-07-14
mlearn_Mo_test
Download Original Data Files 58.6 KB
Download Dataset Parquet Files 90.2 KB
Download Dataset XYZ Files 47.4 KB
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Description :
A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...
Authors :
Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...
Elements :
Mo
Configurations : 23
Atoms : 1,189
Elements : 1
Downloads : 30
Methods : DFT-PBE
Software : VASP
License : BSD-3-Clause
Date Added : 2023-07-18
mlearn_Ge_test
Download Original Data Files 60.0 KB
Download Dataset Parquet Files 92.2 KB
Download Dataset XYZ Files 51.7 KB
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Description :
A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...
Authors :
Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...
Elements :
Ge
Configurations : 25
Atoms : 1,568
Elements : 1
Downloads : 30
Methods : DFT-PBE
Software : VASP
License : BSD-3-Clause
Date Added : 2023-07-18
solute_strengthening_of_prism_edge_locations_in_Mg_alloys
Download Original Data Files 303.2 MB
Download Dataset Parquet Files 562.9 KB
Download Dataset XYZ Files 589.4 KB
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Description :
This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. The dataset was created to study the strengthening ...
Authors :
Masoud Rahbar Niazi, W. A Curtin
Elements :
Mg, Zn
Configurations : 94
Atoms : 28,615
Elements : 2
Downloads : 30
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-01-22
CoCrFeNiPd_MRL2020
Download Original Data Files 11.2 MB
Download Dataset Parquet Files 258.2 KB
Download Dataset XYZ Files 214.6 KB
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Description :
The dataset for "Origin of high strength in the CoCrFeNiPd high-entropy alloy", containing DFT-calculated values of the high-entropy alloy CoCrFeNiPd,...
Authors :
Binglun Yin, W. A. Curtin
Elements :
Co, Cr, Fe, Ni, Pd
Configurations : 102
Atoms : 8,508
Elements : 5
Downloads : 30
Methods : DFT-PBEsol
Software : VASP
License : CC-BY-4.0
Date Added : 2024-02-07
sGDML_Benzene_ccsdt_NC2018_test
Download Original Data Files 251.1 KB
Download Dataset Parquet Files 486.1 KB
Download Dataset XYZ Files 236.9 KB
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Description :
The test set of a train/test pair from the benzene dataset from sGDML. To create the coupled cluster datasets, the data used for training the models w...
Authors :
Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Mü...
Elements :
C, H
Source Data : http://sgdml.org/
Configurations : 500
Atoms : 6,000
Elements : 2
Downloads : 30
Methods : CCSD(T)
Software : Psi4
License : MIT
Date Added : 2023-09-18
BOTnet_ACAC_2022_test_300K_MD
Download Original Data Files 284.8 KB
Download Dataset Parquet Files 732.5 KB
Download Dataset XYZ Files 386.0 KB
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Description :
Test set of decorrelated geometries sampled from 300 K xTB MD. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K usin...
Authors :
Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, ...
Elements :
C, H, O
Configurations : 650
Atoms : 9,750
Elements : 3
Downloads : 30
Methods : DFT-PBE+D3
Software : ORCA 5.0
License : MIT
Date Added : 2023-07-14
DFT_polymorphs_PNAS_2022_PBE_TS_benzene_test
Download Original Data Files 807.9 KB
Download Dataset Parquet Files 1.8 MB
Download Dataset XYZ Files 1.1 MB
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Description :
Benzene test PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and gly...
Authors :
Venkat Kapil, Edgar A. Engel
Elements :
C, H
Configurations : 1,000
Atoms : 29,736
Elements : 2
Downloads : 30
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
License : CC-BY-4.0
Date Added : 2023-10-10
sGDML_Toluene_ccsdt_NC2018_train
Download Original Data Files 638.0 KB
Download Dataset Parquet Files 1.1 MB
Download Dataset XYZ Files 584.6 KB
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Description :
The train set of a train/test pair from the toluene dataset from sGDML. To create the coupled cluster datasets, the data used for training the models ...
Authors :
Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Mü...
Elements :
C, H
Source Data : http://sgdml.org/
Configurations : 997
Atoms : 14,955
Elements : 2
Downloads : 30
Methods : CCSD(T)
Software : Psi4
License : MIT
Date Added : 2023-09-18
defected_phosphorene_ACS_2023
Download Original Data Files 24.1 MB
Download Dataset Parquet Files 20.2 MB
Download Dataset XYZ Files 20.4 MB
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Description :
This dataset contains pristine monolayer phosphorene as well as structures with monovacancies which were used to train an artificial neural network (A...
Authors :
Lukáš Kývala, Andrea Angeletti, Cesare Franchini, ...
Elements :
P
Configurations : 5,085
Atoms : 722,033
Elements : 1
Downloads : 30
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-12-19
WS22_acrolein
Download Original Data Files 42.3 MB
Download Dataset Parquet Files 91.7 MB
Download Dataset XYZ Files 39.1 MB
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Description :
Configurations of acrolein from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geomet...
Authors :
Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mari...
Elements :
C, H, O
Configurations : 119,993
Atoms : 959,944
Elements : 3
Downloads : 30
Methods : DFT-PBE0
Software : Gaussian 09
License : CC-BY-4.0
Date Added : 2023-08-02
OMat24_train_rattled_1000_subsampled
Download Original Data Files 6.6 GB
Download Dataset Parquet Files 4.0 GB
Download Dataset XYZ Files 3.0 GB
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Description :
The rattled-1000-subsampled training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) ca...
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Configurations : 3,879,731
Atoms : 55,648,760
Elements : 89
Downloads : 30
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
AlNiTi_CMS_2019
Download Original Data Files 109.5 MB
Download Dataset Parquet Files 1.7 MB
Download Dataset XYZ Files 1.1 MB
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Description :
This dataset was generated using the following active learning scheme: 1) candidate structures were relaxed by a partially-trained MTP model, 2) struc...
Authors :
Konstantin Gubaev, Evgeny V. Podryabinkin, Gus L.W...
Elements :
Al, Ni, Ti
Configurations : 2,666
Atoms : 24,851
Elements : 3
Downloads : 30
Methods : DFT-undefined
Software : VASP
License : CC-BY-4.0
Date Added : 2023-12-07
23-Single-Element-DNPs_RSCDD_2023-Zn
Download Original Data Files 16.0 MB
Download Dataset Parquet Files 4.3 MB
Download Dataset XYZ Files 4.4 MB
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Description :
Configurations of Zn from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
Zn
Configurations : 3,852
Atoms : 102,160
Elements : 1
Downloads : 30
Methods : DFT-PBE
Software : VASP
License : GPL-3.0-only
Date Added : 2023-10-09
23-Single-Element-DNPs_RSCDD_2023-Zr
Download Original Data Files 44.1 MB
Download Dataset Parquet Files 4.0 MB
Download Dataset XYZ Files 3.7 MB
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Description :
Configurations of Zr from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
Zr
Configurations : 4,637
Atoms : 80,393
Elements : 1
Downloads : 30
Methods : DFT-PBE
Software : VASP
License : GPL-3.0-only
Date Added : 2023-10-09
ANI-Al_NC2021-test
Download Original Data Files 10.0 MB
Download Dataset Parquet Files 10.0 MB
Download Dataset XYZ Files 12.3 MB
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Description :
Approximately 2800 configurations from a test dataset–one of a pair of train/test datasets of aluminum in crystal and melt phases, used for training a...
Authors :
Justin S. Smith, Benjamin Nebgen, Nithin Mathew, J...
Elements :
Al
Configurations : 2,769
Atoms : 357,851
Elements : 1
Downloads : 30
Methods : DFT-PBE
Software : Quantum ESPRESSO
License : CC-BY-4.0
Date Added : 2023-03-08
3BPA_test_300K
Download Original Data Files 1.3 MB
Download Dataset Parquet Files 3.1 MB
Download Dataset XYZ Files 1.7 MB
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Description :
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force f...
Authors :
Dávid Péter Kovács, Cas van der Oord, Jiri Kucera,...
Elements :
C, H, N, O
Configurations : 1,669
Atoms : 45,063
Elements : 4
Downloads : 30
Methods : DFT-ωB97X
Software : ORCA
License : CC-BY-4.0
Date Added : 2023-03-07
23-Single-Element-DNPs_RSCDD_2023-Re
Download Original Data Files 30.6 MB
Download Dataset Parquet Files 4.6 MB
Download Dataset XYZ Files 4.5 MB
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Description :
Configurations of Re from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
Re
Configurations : 5,011
Atoms : 100,839
Elements : 1
Downloads : 30
Methods : DFT-PBE
Software : VASP
License : GPL-3.0-only
Date Added : 2023-10-09
QM-22
Download Original Data Files 60.9 MB
Download Dataset Parquet Files 3.8 MB
Download Dataset XYZ Files 1.9 MB
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Description :
Includes CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader co...
Authors :
Joel M. Bowman, Chen Qu, Riccardo Conte, Apurba Na...
Elements :
C, H, O
Configurations : 6,762
Atoms : 101,430
Elements : 3
Downloads : 30
Methods : DFT-B3LYP
Software : MOLPRO
License : CC0-1.0
Date Added : 2023-03-14
HDNNP_H2O
Download Original Data Files 76.2 MB
Download Dataset Parquet Files 121.2 MB
Download Dataset XYZ Files 83.8 MB
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Description :
Approximately 28,000 configurations split into 4 datasets, each using a different functional, used in the training of a high-dimensional neural networ...
Authors :
Tobias Morawietz, Jörg Behler
Elements :
H, O
Configurations : 14,537
Atoms : 1,523,796
Elements : 2
Downloads : 30
Methods : DFT-RPBE+D3, DFT-BLYP, DFT-rPBE, DFT-BLYP+D3
Software : FHI-aims
License : CC-BY-4.0
Date Added : 2023-06-30
DFT_polymorphs_PNAS_2022_PBE_TS_succinic_acid_train
Download Original Data Files 22.4 MB
Download Dataset Parquet Files 38.1 MB
Download Dataset XYZ Files 32.1 MB
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Description :
Succinic acid training PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic aci...
Authors :
Venkat Kapil, Edgar A. Engel
Elements :
C, H, O
Configurations : 29,211
Atoms : 817,908
Elements : 3
Downloads : 30
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
License : CC-BY-4.0
Date Added : 2023-10-10
CA-9_BR_training
Download Original Data Files 46.8 MB
Download Dataset Parquet Files 55.6 MB
Download Dataset XYZ Files 42.8 MB
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Description :
Binning-random configurations from CA-9 dataset used for training NNP_BR potential. CA-9 consists of configurations of carbon with curated subsets cho...
Authors :
Daniel Hedman, Tom Rothe, Gustav Johansson, Fredri...
Elements :
C
Configurations : 20,013
Atoms : 1,072,779
Elements : 1
Downloads : 30
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-07-18
Mo_PRM2019
Download Original Data Files 15.6 MB
Download Dataset Parquet Files 3.6 MB
Download Dataset XYZ Files 2.1 MB
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Description :
This dataset was designed to enable machine learning of Mo elastic, thermal, and defect properties, as well as surface energetics, melting, and the st...
Authors :
Jesper Byggmästar, Kai Nordlund, Flyura Djurabekov...
Elements :
Mo
Configurations : 3,785
Atoms : 45,667
Elements : 1
Downloads : 30
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-06-30
TdS-PdV_Atari5200
Download Original Data Files 195.5 MB
Download Dataset Parquet Files 62.0 MB
Download Dataset XYZ Files 77.6 MB
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Description :
Approximately 45,000 configurations of metal oxides of Mg, Ag, Pt, Cu and Zn, with initial training structures taken from the Materials Project databa...
Authors :
Pandu Wisesa, Christopher M. Andolina, Wissam A. S...
Elements :
Ag, Cu, Mg, O, Pt, Zn
Configurations : 44,010
Atoms : 1,975,080
Elements : 6
Downloads : 30
Methods : DFT-PBE
Software : VASP
License : CC0-1.0
Date Added : 2023-02-17
Graphene-hBN_and_Graphene-Graphene_DFT_D3
Download Original Data Files 44.2 KB
Download Dataset Parquet Files 192.2 KB
Download Dataset XYZ Files 71.4 KB
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Description :
The DFT with D3 vdW corrections split of the Graphene-hBN_and_Graphene-Graphene dataset. This dataset family (see other Graphene-hBN_and_Graphene_Grap...
Authors :
Kittithat Krongchon, Lucas K. Wagner, Tawfiqur Rak...
Elements :
B, C, N
Configurations : 368
Atoms : 13,248
Elements : 3
Downloads : 29
Methods : DFT-PBE+D3
Software : Quantum ESPRESSO
License : CC-BY-4.0
Date Added : 2025-10-08
BOTnet_ACAC_2022_Dihedral_scan
Download Original Data Files 7.7 KB
Download Dataset Parquet Files 38.3 KB
Download Dataset XYZ Files 14.3 KB
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Description :
Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K ...
Authors :
Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, ...
Elements :
C, H, O
Configurations : 45
Atoms : 675
Elements : 3
Downloads : 29
Methods : DFT-PBE+D3
Software : ORCA 5.0
License : MIT
Date Added : 2023-07-14
discrepencies_and_error_metrics_NPJ_2023_vacancy_re_testing_set
Download Original Data Files 397.4 KB
Download Dataset Parquet Files 923.1 KB
Download Dataset XYZ Files 684.9 KB
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Description :
Structures from discrepencies_and_error_metrics_NPJ_2023 test set; these include a single migrating vacancy. The full discrepencies_and_error_metrics_...
Authors :
Yunsheng Liu, Xingfeng He, Yifei Mo
Elements :
Si
Configurations : 100
Atoms : 6,300
Elements : 1
Downloads : 29
Methods : DFT-PBE
Software : VASP 5.4.4
License : CC-BY-4.0
Date Added : 2023-12-05
discrepencies_and_error_metrics_NPJ_2023_vacancy_enhanced_training_set
Download Original Data Files 250.5 KB
Download Dataset Parquet Files 724.8 KB
Download Dataset XYZ Files 428.1 KB
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Description :
Structures from discrepencies_and_error_metrics_NPJ_2023 training set; includes some structures with vacancies. The full discrepencies_and_error_metri...
Authors :
Yunsheng Liu, Xingfeng He, Yifei Mo
Elements :
Si
Configurations : 218
Atoms : 13,389
Elements : 1
Downloads : 29
Methods : DFT-PBE
Software : VASP 5.4.4
License : CC-BY-4.0
Date Added : 2023-12-05
vanadium_in_high_entropy_alloys_AM2020
Download Original Data Files 16.3 MB
Download Dataset Parquet Files 470.4 KB
Download Dataset XYZ Files 509.2 KB
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Description :
Dataset created for "Vanadium is an optimal element for strengthening in both fcc and bcc high-entropy alloys", to explore the effect of V in the high...
Authors :
Binglun Yin, Francesco Maresca, W. A. Curtin
Elements :
Ni, V
Configurations : 232
Atoms : 21,148
Elements : 2
Downloads : 29
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-02-12
JARVIS_AGRA_COOH
Download Original Data Files 247.4 KB
Download Dataset Parquet Files 398.5 KB
Download Dataset XYZ Files 230.0 KB
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Description :
The JARVIS_AGRA_COOH dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains...
Authors :
Zhi Wen Chen, Zachary Gariepy, Lixin Chen, Xue Yao...
Elements :
C, Co, Cu, Fe, H, Mo, Ni, O
Configurations : 280
Atoms : 19,040
Elements : 8
Downloads : 29
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-09-13
CGM-MLP_natcomm2023_screening_amorphous_carbon_test
Download Original Data Files 883.3 KB
Download Dataset Parquet Files 1.7 MB
Download Dataset XYZ Files 1.2 MB
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Description :
493 structures available from the GAP-20 database, excluding any structures present in the training set. This dataset was one of the datasets used in ...
Authors :
Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...
Elements :
C
Configurations : 494
Atoms : 32,279
Elements : 1
Downloads : 29
Methods : DFT-PBE+D3
Software : CP2K
License : MIT
Date Added : 2024-01-12
LiTiO_Science_2020
Download Original Data Files 562.1 MB
Download Dataset Parquet Files 3.9 MB
Download Dataset XYZ Files 4.2 MB
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Description :
This dataset contains configurations of lithium titanate from the publication Kinetic Pathways of ionic transport in fast-charging lithium titanate. I...
Authors :
Tina Chen, Dong-hwa Seo
Elements :
Be, Li, O, Ti
Configurations : 848
Atoms : 149,914
Elements : 4
Downloads : 29
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-02-01
23-Single-Element-DNPs_RSCDD_2023-Ti
Download Original Data Files 51.4 MB
Download Dataset Parquet Files 5.9 MB
Download Dataset XYZ Files 6.3 MB
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Description :
Configurations of Ti from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
Ti
Configurations : 5,436
Atoms : 148,209
Elements : 1
Downloads : 29
Methods : DFT-PBE
Software : VASP
License : GPL-3.0-only
Date Added : 2023-10-09
QM_hamiltonian_nature_2019
Download Original Data Files 3.3 GB
Download Dataset Parquet Files 57.5 MB
Download Dataset XYZ Files 34.9 MB
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Description :
~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA.
Authors :
Kristof T. Schütt, Michael Gastegger, Alexandre Tk...
Elements :
C, H, N, O
Configurations : 91,966
Atoms : 887,691
Elements : 4
Downloads : 29
Methods : DFT-PBE
Software : ORCA
License : CC0-1.0
Date Added : 2023-01-30
WS22_thymine
Download Original Data Files 71.9 MB
Download Dataset Parquet Files 125.9 MB
Download Dataset XYZ Files 66.8 MB
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Description :
Configurations of o-hbdi from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometri...
Authors :
Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mari...
Elements :
C, H, N, O
Configurations : 119,988
Atoms : 1,799,820
Elements : 4
Downloads : 29
Methods : DFT-PBE0
Software : Gaussian 09
License : CC-BY-4.0
Date Added : 2023-08-02
CA-9_validation
Download Original Data Files 19.2 MB
Download Dataset Parquet Files 22.9 MB
Download Dataset XYZ Files 17.4 MB
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Description :
Configurations from CA-9 dataset used during validation step for NNP_CA-9 potential. CA-9 consists of configurations of carbon with curated subsets ch...
Authors :
Daniel Hedman, Tom Rothe, Gustav Johansson, Fredri...
Elements :
C
Configurations : 8,000
Atoms : 436,601
Elements : 1
Downloads : 29
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-07-18
23-Single-Element-DNPs_RSCDD_2023-Pd
Download Original Data Files 60.7 MB
Download Dataset Parquet Files 4.9 MB
Download Dataset XYZ Files 5.4 MB
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Description :
Configurations of Pd from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
Pd
Configurations : 3,413
Atoms : 137,688
Elements : 1
Downloads : 29
Methods : DFT-PBE
Software : VASP
License : GPL-3.0-only
Date Added : 2023-10-09
MoNbTaVW_PRB2021
Download Original Data Files 3.5 MB
Download Dataset Parquet Files 6.5 MB
Download Dataset XYZ Files 4.7 MB
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Description :
This dataset was originally designed to fit a GAP model for the Mo-Nb-Ta-V-W quinary system that was used to study segregation and defects in the body...
Authors :
Jesper Byggmästar, Kai Nordlund, Flyura Djurabekov...
Elements :
Mo, Nb, Ta, V, W
Configurations : 2,329
Atoms : 127,913
Elements : 5
Downloads : 29
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-04-25
QM7b_AlphaML
Download Original Data Files 183.5 MB
Download Dataset Parquet Files 19.9 MB
Download Dataset XYZ Files 9.3 MB
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Description :
Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database.
Authors :
Yang Yang, Ka Un Lao, David M. Wilkins, Andrea Gri...
Elements :
C, Cl, H, N, O, S
Configurations : 7,255
Atoms : 112,218
Elements : 6
Downloads : 29
Methods : CCSD, DFT-B3LYP
Software : Psi4
License : CC-BY-4.0
Date Added : 2023-01-23
23-Single-Element-DNPs_RSCDD_2023-Li
Download Original Data Files 13.7 MB
Download Dataset Parquet Files 3.6 MB
Download Dataset XYZ Files 3.6 MB
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Description :
Configurations of Li from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
Li
Configurations : 2,531
Atoms : 93,579
Elements : 1
Downloads : 29
Methods : DFT-PBE
Software : VASP
License : GPL-3.0-only
Date Added : 2023-10-09
V_PRM2019
Download Original Data Files 15.6 MB
Download Dataset Parquet Files 3.6 MB
Download Dataset XYZ Files 2.1 MB
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Description :
This dataset was designed to enable machine-learning of V elastic, thermal, and defect properties, as well as surface energetics, melting, and the str...
Authors :
Jesper Byggmästar, Kai Nordlund, Flyura Djurabekov...
Elements :
V
Configurations : 3,801
Atoms : 46,454
Elements : 1
Downloads : 29
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-04-24
COLL_validation
Download Original Data Files 3.1 MB
Download Dataset Parquet Files 7.8 MB
Download Dataset XYZ Files 4.4 MB
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Description :
Validation set from COLL. Consists of configurations taken from molecular collisions of different small organic molecules. Energies and forces for 140...
Authors :
Johannes Gasteiger, Shankari Giri, Johannes T. Mar...
Elements :
C, H, O
Configurations : 9,999
Atoms : 101,829
Elements : 3
Downloads : 29
Methods : DFT-revPBE+D3
Software : ORCA
License : CC-BY-4.0
Date Added : 2023-10-07
ABC2D6-16_PRL_2018
Download Original Data Files 6.3 MB
Download Dataset Parquet Files 7.7 MB
Download Dataset XYZ Files 3.0 MB
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Description :
Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpas...
Authors :
Felix Faber, Alexander Lindmaa, O. Anatole von Lil...
Elements :
Al, Ar, As, B, Ba, Be, Bi, Br, C, Ca, Cl, Cs, F, Ga, Ge,...
Configurations : 21,881
Atoms : 218,810
Elements : 39
Downloads : 29
Methods : DFT-PBE
Software : VASP 5.2.2
License : CC-BY-3.0
Date Added : 2023-12-01
Mg_edmonds_2022
Download Original Data Files 129.5 MB
Download Dataset Parquet Files 9.2 MB
Download Dataset XYZ Files 4.9 MB
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Description :
16748 configurations of magnesium with gathered energy, stress and forces at the DFT level of theory.
Authors :
Marvin Poul
Elements :
Mg
Configurations : 16,746
Atoms : 78,239
Elements : 1
Downloads : 29
Methods : DFT-PBE
Software : VASP 5.4.4
License : CC0-1.0
Date Added : 2023-02-07
In2Se3_2D_DPGEN
Download Original Data Files 30.3 MB
Download Dataset Parquet Files 10.2 MB
Download Dataset XYZ Files 10.3 MB
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Description :
Approximately 11,500 configurations of In2Se3, including monolayer (20-atom slab) and bulk (30-atom supercell) models.
Authors :
Jing Wu, Liyi Bai, Jiawei Huang, Liyang Ma, Jian L...
Elements :
In, Se
Configurations : 11,516
Atoms : 248,370
Elements : 2
Downloads : 29
Methods : DFT-PBE
Software : VASP
License : LGPL-3.0-only
Date Added : 2023-06-30
OMat24_validation_aimd-from-PBE-3000-npt
Download Original Data Files 287.0 MB
Download Dataset Parquet Files 201.7 MB
Download Dataset XYZ Files 159.0 MB
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Description :
The val_aimd-from-PBE-3000-npt validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DF...
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 59,516
Atoms : 4,036,396
Elements : 85
Downloads : 29
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
CA-9_BR_validation
Download Original Data Files 9.5 MB
Download Dataset Parquet Files 11.6 MB
Download Dataset XYZ Files 8.6 MB
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Description :
Binning-random configurations from CA-9 dataset used during validation step for NNP_BR potential. CA-9 consists of configurations of carbon with curat...
Authors :
Daniel Hedman, Tom Rothe, Gustav Johansson, Fredri...
Elements :
C
Configurations : 4,002
Atoms : 214,310
Elements : 1
Downloads : 29
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-07-18
Vector-QM24_DFT_uniques
Download Dataset Parquet Files 137.6 MB
Download Dataset XYZ Files 59.9 MB
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Description :
Structures from Vector-QM24 (VQM24) that represent constitutional isomers, or the most stable conformers, with properties calculated using DFT. Vector...
Authors :
Danish Khan, Anouar Benali, Scott Y. H. Kim, Guido...
Elements :
Br, C, Cl, F, H, N, O, P, S, Si
Configurations : 258,242
Atoms : 2,430,476
Elements : 10
Downloads : 28
Methods : DFT-ωB97X+D3
Software : Psi4
License : CC-BY-4.0
Date Added : 2025-11-03
Massive_Atomic_Diversity_MAD_test
Download Original Data Files 8.5 MB
Download Dataset Parquet Files 13.0 MB
Download Dataset XYZ Files 9.4 MB
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Description :
The test split of the MAD (Massive Atomic Diversity) dataset. From the creators: Starting from relatively small sets of stable structures, the dataset...
Authors :
Arslan Mazitov, Sofiia Chorna, Guillaume Fraux, Ma...
Elements :
Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 9,546
Atoms : 259,376
Elements : 85
Downloads : 28
Methods : DFT-PBEsol
Software : VASP
License : CC-BY-4.0
Date Added : 2025-08-05
Finding_new_crystal_compounds_using_chemical_similarity
Download Original Data Files 138.0 MB
Download Dataset Parquet Files 140.9 MB
Download Dataset XYZ Files 76.3 MB
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Description :
This is the dataset from npj Comp. Mater 7, 12 (2021), 'Predicting stable crystalline compounds using chemical similarity'. Stable crystal structure c...
Authors :
Hai-Chen Wang, Silvana Botti, Miguel A. L. Marques
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 219,310
Atoms : 1,711,271
Elements : 85
Downloads : 28
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2025-08-05
discrepencies_and_error_metrics_NPJ_2023_enhanced_validation_set
Download Original Data Files 106.3 KB
Download Dataset Parquet Files 221.7 KB
Download Dataset XYZ Files 118.8 KB
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Description :
Structures from discrepencies_and_error_metrics_NPJ_2023 validation set, enhanced by inclusion of rare events. The full discrepencies_and_error_metric...
Authors :
Yunsheng Liu, Xingfeng He, Yifei Mo
Elements :
Si
Configurations : 50
Atoms : 3,198
Elements : 1
Downloads : 28
Methods : DFT-PBE
Software : VASP 5.4.4
License : CC-BY-4.0
Date Added : 2023-12-05
Si-H-GAP_reference
Download Original Data Files 1.3 MB
Download Dataset Parquet Files 1.4 MB
Download Dataset XYZ Files 898.8 KB
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Description :
A reference set of configurations of hydrogenated liquid and amorphous silicon from the datasets for Si-H-GAP. These configurations were used to evalu...
Authors :
Davis Unruh, Reza Vatan Meidanshahi, Stephen M. Go...
Elements :
H, Si
Configurations : 114
Atoms : 24,895
Elements : 2
Downloads : 28
Methods : DFT-PBE
Software : Quantum ESPRESSO
License : CC-BY-4.0
Date Added : 2023-11-22
DFT_polymorphs_PNAS_2022_PBE0_MBD_benzene_validation
Download Original Data Files 152.5 KB
Download Dataset Parquet Files 368.9 KB
Download Dataset XYZ Files 218.5 KB
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Description :
Benzene validation PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid,...
Authors :
Venkat Kapil, Edgar A. Engel
Elements :
C, H
Configurations : 200
Atoms : 6,072
Elements : 2
Downloads : 28
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
License : CC-BY-4.0
Date Added : 2023-10-10
discrepencies_and_error_metrics_NPJ_2023_interstitial_enhanced_training_set
Download Original Data Files 254.4 KB
Download Dataset Parquet Files 704.3 KB
Download Dataset XYZ Files 435.1 KB
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Description :
Structures from discrepencies_and_error_metrics_NPJ_2023 training set, enhanced by inclusion of interstitials. The full discrepencies_and_error_metric...
Authors :
Yunsheng Liu, Xingfeng He, Yifei Mo
Elements :
Si
Configurations : 218
Atoms : 13,629
Elements : 1
Downloads : 28
Methods : DFT-PBE
Software : VASP 5.4.4
License : CC-BY-4.0
Date Added : 2023-12-05
mlearn_Ni_train
Download Original Data Files 868.9 KB
Download Dataset Parquet Files 1.1 MB
Download Dataset XYZ Files 737.7 KB
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Description :
A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...
Authors :
Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...
Elements :
Ni
Configurations : 263
Atoms : 27,420
Elements : 1
Downloads : 28
Methods : DFT-PBE
Software : VASP
License : BSD-3-Clause
Date Added : 2023-07-18
datasets_for_magnetic_MTP_NatSR2024_verification
Download Original Data Files 116.5 KB
Download Dataset Parquet Files 334.8 KB
Download Dataset XYZ Files 192.7 KB
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Description :
This is the verification dataset (see companion training dataset: datasets_for_magnetic_MTP_NatSR2024_training) used in training a magnetic multi-comp...
Authors :
Alexey S. Kotykhov, Konstantin Gubaev, Max Hodapp,...
Elements :
Al, Fe
Configurations : 210
Atoms : 3,360
Elements : 2
Downloads : 28
Methods : DFT-PBE
Software : ABINIT
License : CC-BY-4.0
Date Added : 2024-01-10
NiCoCr_NC2020
Download Original Data Files 1.1 GB
Download Dataset Parquet Files 882.1 KB
Download Dataset XYZ Files 1.1 MB
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Description :
The face-centered cubic medium-entropy alloy NiCoCr has received considerable attention for its good mechanical properties, uncertain stacking fault e...
Authors :
Binglun Yin, William Curtin
Elements :
Co, Cr, Ni
Configurations : 428
Atoms : 40,624
Elements : 3
Downloads : 28
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-04-10
BOTnet_ACAC_2022_train_300K_MD
Download Original Data Files 220.7 KB
Download Dataset Parquet Files 567.2 KB
Download Dataset XYZ Files 297.7 KB
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Description :
500 decorrelated geometries sampled from 300 K xTB MD run. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a ...
Authors :
Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, ...
Elements :
C, H, O
Configurations : 500
Atoms : 7,500
Elements : 3
Downloads : 28
Methods : DFT-PBE+D3
Software : ORCA 5.0
License : MIT
Date Added : 2023-07-14
CuPd_CMS2019
Download Original Data Files 9.7 MB
Download Dataset Parquet Files 281.0 KB
Download Dataset XYZ Files 142.6 KB
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Description :
This dataset was generated using the following active learning scheme: 1) candidate structures were relaxed by a partially-trained MTP model, 2) struc...
Authors :
Konstantin Gubaev, Evgeny V. Podryabinkin, Gus L.W...
Elements :
Cu, Pd
Configurations : 522
Atoms : 2,450
Elements : 2
Downloads : 28
Methods : DFT-undefined
Software : VASP
License : CC-BY-4.0
Date Added : 2023-04-21
JARVIS_AGRA_OH
Download Original Data Files 243.0 KB
Download Dataset Parquet Files 703.2 KB
Download Dataset XYZ Files 453.8 KB
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Description :
The JARVIS_AGRA_OH dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains d...
Authors :
Thomas A.A. Batchelor, Jack K. Pedersen, Simon H. ...
Elements :
H, Ir, O, Pd, Pt, Rh, Ru
Configurations : 877
Atoms : 15,786
Elements : 7
Downloads : 28
Methods : DFT-rPBE
Software : GPAW
License : CC-BY-4.0
Date Added : 2023-09-13
DFT_polymorphs_PNAS_2022_PBE_TS_benzene_validation
Download Original Data Files 807.3 KB
Download Dataset Parquet Files 1.8 MB
Download Dataset XYZ Files 1.1 MB
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Description :
Benzene validation PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, a...
Authors :
Venkat Kapil, Edgar A. Engel
Elements :
C, H
Configurations : 1,000
Atoms : 29,712
Elements : 2
Downloads : 28
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
License : CC-BY-4.0
Date Added : 2023-10-10
LiGePS_SSE_PBE
Download Original Data Files 48.5 MB
Download Dataset Parquet Files 38.7 MB
Download Dataset XYZ Files 51.8 MB
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Description :
Approximately 6,500 configurations of Li10GeP2S12, based on crystal structures from the Materials Project database, material ID mp-696129. One of two ...
Authors :
Jianxing Huang, Linfeng Zhang, Han Wang, Jinbao Zh...
Elements :
Ge, Li, P, S
Configurations : 6,549
Atoms : 1,478,600
Elements : 4
Downloads : 28
Methods : DFT-PBE
Software : VASP 5.4.4
License : LGPL-3.0-only
Date Added : 2023-04-06
OC20_S2EF_val_ood_both
Download Original Data Files 2.0 GB
Download Dataset Parquet Files 3.5 GB
Download Dataset XYZ Files 2.8 GB
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Description :
OC20_S2EF_val_ood_both is the out-of-domain validation set of the OC20 Structure to Energy and Forces (S2EF) dataset featuring both unseen catalyst co...
Authors :
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...
Elements :
Ag, Al, As, Au, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe, G...
Configurations : 999,944
Atoms : 84,604,635
Elements : 55
Downloads : 28
Methods : DFT-rPBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-07-16
GST_GAP_22_main
Download Original Data Files 8.7 MB
Download Dataset Parquet Files 12.0 MB
Download Dataset XYZ Files 11.4 MB
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Description :
The main training dataset for GST_GAP_22, calculated using the PBEsol functional. GST-GAP-22 contains configurations of phase-change materials on the ...
Authors :
Yuxing Zhou, Wei Zhang, Evan Ma, Volker L. Deringe...
Elements :
Ge, Sb, Te
Configurations : 2,690
Atoms : 341,004
Elements : 3
Downloads : 28
Methods : DFT-PBEsol
Software : CASTEP
License : CC-BY-4.0
Date Added : 2023-11-07
CGM-MLP_natcomm2023_Cr-C_deposition
Download Original Data Files 6.1 MB
Download Dataset Parquet Files 8.6 MB
Download Dataset XYZ Files 8.6 MB
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Description :
Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Cr surface. This dataset was one of the datasets used in training during the p...
Authors :
Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...
Elements :
C, Cr
Configurations : 1,192
Atoms : 298,114
Elements : 2
Downloads : 28
Methods : DFT-PBE+D3
Software : CP2K
License : MIT
Date Added : 2024-01-12
3BPA_test_600K
Download Original Data Files 1.7 MB
Download Dataset Parquet Files 3.9 MB
Download Dataset XYZ Files 2.2 MB
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Description :
Test configurations with MD simulations performed at 600K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force f...
Authors :
Dávid Péter Kovács, Cas van der Oord, Jiri Kucera,...
Elements :
C, H, N, O
Configurations : 2,138
Atoms : 57,726
Elements : 4
Downloads : 28
Methods : DFT-ωB97X
Software : ORCA
License : CC-BY-4.0
Date Added : 2023-03-07
CGM-MLP_natcomm2023_Cu-C-O_deposition
Download Original Data Files 7.3 MB
Download Dataset Parquet Files 11.2 MB
Download Dataset XYZ Files 10.4 MB
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Description :
Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Cu surface. This appears similar to CGM-MLP_natcomm2023_CU-C_deposition, as th...
Authors :
Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...
Elements :
C, Cu
Configurations : 1,693
Atoms : 326,182
Elements : 2
Downloads : 28
Methods : DFT-PBE+D3
Software : CP2K
License : MIT
Date Added : 2024-01-12
CGM-MLP_natcomm2023_Cu-C-O
Download Original Data Files 8.1 MB
Download Dataset Parquet Files 11.0 MB
Download Dataset XYZ Files 11.2 MB
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Description :
Training simulations from CGM-MLP_natcomm2023 of carbon on an oxygen-contaminated Cu surface. This dataset was one of the datasets used in training du...
Authors :
Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...
Elements :
C, Cu, O
Configurations : 1,717
Atoms : 387,151
Elements : 3
Downloads : 28
Methods : DFT-PBE+D3
Software : CP2K
License : MIT
Date Added : 2024-01-12
23-Single-Element-DNPs_RSCDD_2023-Kr
Download Original Data Files 14.5 MB
Download Dataset Parquet Files 3.7 MB
Download Dataset XYZ Files 3.7 MB
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Description :
Configurations of Kr from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
Kr
Configurations : 2,875
Atoms : 95,033
Elements : 1
Downloads : 28
Methods : DFT-PBE
Software : VASP
License : GPL-3.0-only
Date Added : 2023-10-09
23-Single-Element-DNPs_RSCDD_2023-Sr
Download Original Data Files 12.3 MB
Download Dataset Parquet Files 2.7 MB
Download Dataset XYZ Files 2.3 MB
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Description :
Configurations of Sr from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...
Authors :
Christopher M. Andolina, Wissam A. Saidi
Elements :
Sr
Configurations : 3,037
Atoms : 48,387
Elements : 1
Downloads : 28
Methods : DFT-PBE
Software : VASP
License : GPL-3.0-only
Date Added : 2023-10-09
HME21_test
Download Original Data Files 2.1 MB
Download Dataset Parquet Files 4.3 MB
Download Dataset XYZ Files 2.7 MB
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Description :
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements...
Authors :
So Takamoto, Chikashi Shinagawa, Daisuke Motoki, K...
Elements :
Ag, Al, Au, Ba, C, Ca, Cl, Co, Cr, Cu, F, Fe, H, In, Ir,...
Configurations : 2,495
Atoms : 69,572
Elements : 37
Downloads : 28
Methods : DFT-PBE
Software : VASP 5.4.4
License : CC-BY-4.0
Date Added : 2023-10-26
CGM-MLP_natcomm2023_screening_amorphous_carbon_train
Download Original Data Files 4.6 MB
Download Dataset Parquet Files 7.5 MB
Download Dataset XYZ Files 6.0 MB
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Description :
2558 structures selected from the GAP-20 database. This dataset was one of the datasets used in testing screening parameters during the process of pro...
Authors :
Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...
Elements :
C
Configurations : 2,558
Atoms : 168,066
Elements : 1
Downloads : 28
Methods : DFT-PBE+D3
Software : CP2K
License : MIT
Date Added : 2024-01-12
aC_JCP_2023_train
Download Original Data Files 66.1 MB
Download Dataset Parquet Files 82.1 MB
Download Dataset XYZ Files 86.0 MB
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Description :
Train split from the 216-atom amorphous portion of the aC_JCP_2023 dataset. The amorphous carbon dataset was generated using ab initio calculations wi...
Authors :
Emi Minamitani, Ippei Obayashi, Koji Shimizu, Sato...
Elements :
C
Configurations : 13,462
Atoms : 2,907,792
Elements : 1
Downloads : 28
Methods : DFT-LDA
Software : VASP
License : CC-BY-4.0
Date Added : 2023-10-31
PWMLFF_feature_comparison_NPJ2023
Download Original Data Files 122.8 MB
Download Dataset Parquet Files 50.3 MB
Download Dataset XYZ Files 33.4 MB
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Description :
Partial dataset for "Accuracy evaluation of different machine learning force field features". The included data is limited to that hosted directly on ...
Authors :
Ting Han, Jie Li, Liping Liu, Fengyu Li, Lin-Wang ...
Elements :
C, H, Mg, Ni, O, Si
Configurations : 17,255
Atoms : 918,240
Elements : 6
Downloads : 28
Methods : DFT-PBE
Software : PWmat
License : CC-BY-4.0
Date Added : 2024-08-24
Graphene-hBN_and_Graphene-Graphene_QMC
Download Original Data Files 7.8 KB
Download Dataset Parquet Files 51.8 KB
Download Dataset XYZ Files 14.7 KB
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Description :
The QMC-calculated split of the Graphene-hBN_and_Graphene-Graphene dataset. This dataset family (see other Graphene-hBN_and_Graphene_Graphene datasets...
Authors :
Kittithat Krongchon, Lucas K. Wagner, Tawfiqur Rak...
Elements :
B, C, N
Configurations : 75
Atoms : 2,700
Elements : 3
Downloads : 27
Methods : IP-QMC
Software : QMCPACK
License : CC-BY-4.0
Date Added : 2025-10-08
Ferrimagnetism_induced_by_thermal_vibrations_in_oxygen-deficient_manganite_heterostructures
Download Original Data Files 2.3 GB
Download Dataset Parquet Files 154.6 KB
Download Dataset XYZ Files 1.2 KB
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Description :
Data from the paper 'Ferrimagnetism induced by thermal vibrations in oxygen-deficient manganite heterostructures'. Includes Quantum ESPRESSO calculati...
Authors :
Moloud Kaviani, Chiara Ricca, Ulrich Aschauer
Elements :
Ca, Mn, O, Sr
Configurations : 11,594
Atoms : 459,546
Elements : 4
Downloads : 27
Methods : DFT-PBEsol+U
Software : Quantum ESPRESSO
License : CC-BY-4.0
Date Added : 2025-10-09
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_test
Download Original Data Files 956.5 KB
Download Dataset Parquet Files 1.9 MB
Download Dataset XYZ Files 1.3 MB
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Description :
192 structures were uniformly selected from the AIMD simulation, excluding any structures that are part of the training set. This dataset was one of t...
Authors :
Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...
Elements :
C, Cu
Configurations : 193
Atoms : 38,004
Elements : 2
Downloads : 27
Methods : DFT-PBE+D3
Software : CP2K
License : MIT
Date Added : 2024-01-12
mlearn_Ge_train
Download Original Data Files 513.4 KB
Download Dataset Parquet Files 694.2 KB
Download Dataset XYZ Files 442.8 KB
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Description :
A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...
Authors :
Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...
Elements :
Ge
Configurations : 228
Atoms : 14,072
Elements : 1
Downloads : 27
Methods : DFT-PBE
Software : VASP
License : BSD-3-Clause
Date Added : 2023-07-18
DFT_polymorphs_PNAS_2022_PBE_TS_glycine_validation
Download Original Data Files 469.0 KB
Download Dataset Parquet Files 1.0 MB
Download Dataset XYZ Files 668.6 KB
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Description :
Glycine validation PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, a...
Authors :
Venkat Kapil, Edgar A. Engel
Elements :
C, H, N, O
Configurations : 500
Atoms : 17,800
Elements : 4
Downloads : 27
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
License : CC-BY-4.0
Date Added : 2023-10-10
sGDML_Aspirin_ccsd_NC2018_test
Download Original Data Files 402.2 KB
Download Dataset Parquet Files 741.1 KB
Download Dataset XYZ Files 399.2 KB
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Description :
The test set of a train/test pair from the aspirin dataset from sGDML. To create the coupled cluster datasets, the data used for training the models w...
Authors :
Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Mü...
Elements :
C, H, O
Source Data : http://sgdml.org/
Configurations : 500
Atoms : 10,500
Elements : 3
Downloads : 27
Methods : CCSD
Software : Psi4
License : MIT
Date Added : 2023-09-18
MISPR
Download Original Data Files 1.7 MB
Download Dataset Parquet Files 361.3 KB
Download Dataset XYZ Files 164.6 KB
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Description :
Example dataset for MISPR (Materials Informatics for Structure-Property Relationships) materials science simulation software, with DFT-calculated conf...
Authors :
Rasha Atwi, Matthew Bliss, Maxim Makeev, Nav Nidhi...
Elements :
C, Cl, F, H, N, O, P, S, Si
Configurations : 503
Atoms : 8,996
Elements : 9
Downloads : 27
Methods : DFT-ωB97X, DFT-B3LYP
Software : Gaussian 16
License : CC-BY-4.0
Date Added : 2023-04-28
JARVIS_TinNet_O
Download Original Data Files 61.9 KB
Download Dataset Parquet Files 344.8 KB
Download Dataset XYZ Files 135.7 KB
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Description :
The JARVIS_TinNet dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains config...
Authors :
Shih-Han Wang, Hemanth Somarajan Pillai, Siwen Wan...
Elements :
Ag, Al, Au, Bi, Cd, Co, Cr, Cu, Fe, Ga, Hf, In, Ir, La, ...
Configurations : 747
Atoms : 12,699
Elements : 36
Downloads : 27
Methods : DFT-PBE
Software : Quantum ESPRESSO
License : CC-BY-4.0
Date Added : 2023-09-06
water_ice_NEP_2023
Download Original Data Files 5.7 MB
Download Dataset Parquet Files 7.5 MB
Download Dataset XYZ Files 8.0 MB
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Description :
The main part of the dataset consists of structures of liquid water at 300 K from first-principles molecular dynamics (FPMD) simulations using a hybri...
Authors :
Zekun Chen, Margaret L. Berrens, Kam-Tung Chan, Zh...
Elements :
H, O
Configurations : 814
Atoms : 216,144
Elements : 2
Downloads : 27
Methods : DFT-revPBE0+D3
Software : CP2K
License : CC-BY-4.0
Date Added : 2023-10-30
JARVIS_AGRA_O
Download Original Data Files 253.0 KB
Download Dataset Parquet Files 624.7 KB
Download Dataset XYZ Files 245.2 KB
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Description :
The JARVIS_AGRA_O dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains da...
Authors :
Thomas A.A. Batchelor, Jack K. Pedersen, Simon H. ...
Elements :
Ir, O, Pd, Pt, Rh, Ru
Configurations : 1,000
Atoms : 17,000
Elements : 6
Downloads : 27
Methods : DFT-rPBE
Software : GPAW
License : CC-BY-4.0
Date Added : 2023-09-13
CHON_JCP_2020
Download Original Data Files 1.4 MB
Download Dataset Parquet Files 2.3 MB
Download Dataset XYZ Files 1.2 MB
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Description :
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O,...
Authors :
Berk Onat, Christoph Ortner, James R. Kermode
Elements :
C, H, N, O
Configurations : 3,774
Atoms : 60,197
Elements : 4
Downloads : 27
Methods : DFT-PBE, DFT-HSE06, DFT-mPW1PW91, DFT-B1B95, DFT-M06-2X, DFT-B3PW91, DFT-B88-LYP, DFT-LDA-PW-PZ, DFT-LDA-PZ_MOD, DFT-LDA-C_VWN, DFT-B2PLYP, DFT-TPSSh, DFT-PBE0
Software : Octopus, Gaussian, VASP, exciting, FHI-aims
License : MIT
Date Added : 2023-04-25
AlNiCu_AIP_2020
Download Original Data Files 197.1 KB
Download Dataset Parquet Files 321.4 KB
Download Dataset XYZ Files 105.8 KB
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Description :
This dataset is formed from two parts: single-species datasets for Al, Ni, and Cu from the NOMAD Encyclopedia and multi-species datasets that include ...
Authors :
Berk Onat, Christoph Ortner, James R. Kermode
Elements :
Al, Cu, Ni
Configurations : 1,016
Atoms : 4,646
Elements : 3
Downloads : 27
Methods : DFT-undefined
Software : GPAW, VASP, exciting, FHI-aims
License : MIT
Date Added : 2023-06-28
Ag-PBE_MSMSE_2021
Download Original Data Files 7.5 MB
Download Dataset Parquet Files 6.3 MB
Download Dataset XYZ Files 6.1 MB
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Description :
Approximately 7,600 configurations of Ag used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential.
Authors :
Yinan Wang, Xiaoyang Wang, Linfeng Zhang, Ben Xu, ...
Elements :
Ag
Configurations : 7,589
Atoms : 152,114
Elements : 1
Downloads : 27
Methods : DFT-PBE+D3
Software : VASP
License : LGPL-3.0-only
Date Added : 2023-06-30
CGM-MLP_natcomm2023_Cu-C_deposition
Download Original Data Files 4.5 MB
Download Dataset Parquet Files 7.0 MB
Download Dataset XYZ Files 6.4 MB
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Description :
Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Cu surface. This dataset was one of the datasets used in training during the p...
Authors :
Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...
Elements :
C, Cu
Configurations : 1,177
Atoms : 204,591
Elements : 2
Downloads : 27
Methods : DFT-PBE+D3
Software : CP2K
License : MIT
Date Added : 2024-01-12
datasets_for_magnetic_MTP_NatSR2024_training
Download Original Data Files 489.8 KB
Download Dataset Parquet Files 1.2 MB
Download Dataset XYZ Files 1.2 MB
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Description :
This dataset comprises a training dataset for magnetic multi-component machine-learning potentials for Fe-Al systems, including different concentratio...
Authors :
Alexey S. Kotykhov, Konstantin Gubaev, Max Hodapp,...
Elements :
Al, Fe
Configurations : 434
Atoms : 6,944
Elements : 2
Downloads : 27
Methods : DFT-PBE
Software : ABINIT
License : CC-BY-4.0
Date Added : 2024-01-10
HfO2_DPGEN_PRB_2021
Download Original Data Files 54.4 MB
Download Dataset Parquet Files 76.6 MB
Download Dataset XYZ Files 97.9 MB
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Description :
Approximately 28,500 configurations of hafnia (HfO2) used in the training of a DP model for the prediction of properties of various hafnia polymorphs,...
Authors :
Jing Wu, Yuzhi Zhang, Linfeng Zhang, Shi Liu
Elements :
Hf, O
Configurations : 28,506
Atoms : 2,736,576
Elements : 2
Downloads : 27
Methods : DFT-PBE
Software : VASP
License : LGPL-3.0-only
Date Added : 2023-06-30
stable_and_metastable_phases_in_sputtered_CuInS2
Download Original Data Files 412.0 MB
Download Dataset Parquet Files 3.3 MB
Download Dataset XYZ Files 3.3 MB
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Description :
The chalcopyrite Cu(In,Ga)S2 has gained renewed interest in recent years due to its potential application in tandem solar cells. In this contribution,...
Authors :
Jes Larsen, Kostiantyn Sopiha, Clas Persson, Charl...
Elements :
Cu, In, Na, S
Configurations : 3,103
Atoms : 117,852
Elements : 4
Downloads : 27
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-03-22
TiZrHfTa_APS2021
Download Original Data Files 4.2 MB
Download Dataset Parquet Files 7.2 MB
Download Dataset XYZ Files 6.9 MB
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Description :
A dataset used to train machine-learning interatomic potentials (moment tensor potentials) for multicomponent alloys to ab initio data in order to inv...
Authors :
Konstantin Gubaev, Yuji Ikeda, Ferenc Tasnádi, Jör...
Elements :
Hf, Ta, Ti, Zr
Configurations : 3,622
Atoms : 223,930
Elements : 4
Downloads : 27
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-04-25
Ta_PRM2019
Download Original Data Files 15.6 MB
Download Dataset Parquet Files 3.5 MB
Download Dataset XYZ Files 2.1 MB
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Description :
This dataset was designed to enable machine-learning of Ta elastic, thermal, and defect properties, as well as surface energetics, melting, and the st...
Authors :
Jesper Byggmästar, Kai Nordlund, Flyura Djurabekov...
Elements :
Ta
Configurations : 3,773
Atoms : 45,385
Elements : 1
Downloads : 27
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-06-30
cathode_materials_for_rechargeable_Ca_batteries_CM2021
Download Original Data Files 118.8 MB
Download Dataset Parquet Files 24.9 MB
Download Dataset XYZ Files 27.2 MB
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Description :
Data from the publication "Enlisting Potential Cathode Materials for Rechargeable Ca Batteries". The development of rechargeable batteries based on a ...
Authors :
M. Elena Arroyo-de Dompablo, Jose Luis Casals
Elements :
Ca, Co, Fe, Mn, N, Ni, O, P, S, Si, V
Configurations : 10,839
Atoms : 1,034,708
Elements : 11
Downloads : 27
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-04-17
NNIP_FeH_PRM_2021
Download Original Data Files 44.4 MB
Download Dataset Parquet Files 71.4 MB
Download Dataset XYZ Files 55.1 MB
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Description :
Approximately 20,000 configurations from a dataset of alpha-iron and hydrogen. Properties include forces and potential energy, calculated using VASP a...
Authors :
Fan-Shun Meng, Jun-Ping Du, Shuhei Shinzato, Hidek...
Elements :
Fe, H
Configurations : 20,800
Atoms : 1,857,588
Elements : 2
Downloads : 27
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-04-24
Zr_Sn_JNM_2024
Download Original Data Files 12.0 MB
Download Dataset Parquet Files 17.3 MB
Download Dataset XYZ Files 14.4 MB
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Description :
This dataset contains data from density functional theory calculations of various atomic configurations of pure Zr, pure Sn, and Zr-Sn alloys with dif...
Authors :
Haojie Mei, Liang Chen, Feifei Wang, Guisen Liu, J...
Elements :
Sn, Zr
Configurations : 23,232
Atoms : 680,289
Elements : 2
Downloads : 27
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-11-03
adatoms_on_single-layer_graphene_PRR2021
Download Original Data Files 1.2 GB
Download Dataset Parquet Files 40.9 KB
Download Dataset XYZ Files 19.7 KB
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Description :
This dataset consists of graphene superlattices with tungsten adatoms with properties calculated at the DFT level of theory. The authors modeled the p...
Authors :
Anastasiia Skurativska, Stepan S. Tsirkin, Fabian ...
Elements :
C, Cr, Ir, Mo, Nb, Os, Re, Rh, Ru, Ta, W
Configurations : 18
Atoms : 774
Elements : 11
Downloads : 26
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-01-10
doped_CsPbI3_energetics_test
Download Original Data Files 1.9 MB
Download Dataset Parquet Files 525.6 KB
Download Dataset XYZ Files 186.0 KB
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Description :
The test set from the doped CsPbI3 energetics dataset. This dataset was created to explore the effect of Cd and Pb substitutions on the structural sta...
Authors :
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. ...
Elements :
Cd, Cs, I, Pb, Zn
Configurations : 60
Atoms : 9,600
Elements : 5
Downloads : 26
Methods : DFT-PBE
Software : VASP
License : MIT
Date Added : 2023-12-20
Yttrium-catalyzed_benzylic_C-H_alkylations_of_alkylpyridines_with_olefins
Download Original Data Files 48.2 KB
Download Dataset Parquet Files 118.0 KB
Download Dataset XYZ Files 58.2 KB
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Description :
This data was assembled to investigate rare-earth-catalyzed benzylic C(sp3)-H addition of pyridines to olefins. All calculations were performed with t...
Authors :
Guangli Zhou, Gen Luo, Xiaohui Kang, Zhaomin Hou, ...
Elements :
C, H, N, Y
Configurations : 58
Atoms : 3,514
Elements : 4
Downloads : 26
Methods : DFT-M06-L
Software : Gaussian 09
License : CC-BY-4.0
Date Added : 2023-11-06
NEP_qHPF_train
Download Original Data Files 640.5 KB
Download Dataset Parquet Files 1.2 MB
Download Dataset XYZ Files 842.5 KB
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Description :
The train set of a train and test set pair.The combined datasets comprise approximately 275 configurations of monolayer quasi-hexagonal-phase fulleren...
Authors :
Penghua Ying
Elements :
C
Configurations : 237
Atoms : 28,440
Elements : 1
Downloads : 26
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-06-30
DFT_polymorphs_PNAS_2022_PBE_TS_succinic_acid_validation
Download Original Data Files 383.0 KB
Download Dataset Parquet Files 857.1 KB
Download Dataset XYZ Files 546.7 KB
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Description :
Succinic acid validation PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic a...
Authors :
Venkat Kapil, Edgar A. Engel
Elements :
C, H, O
Configurations : 500
Atoms : 14,000
Elements : 3
Downloads : 26
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
License : CC-BY-4.0
Date Added : 2023-10-10
sGDML_Toluene_ccsdt_NC2018_test
Download Original Data Files 324.3 KB
Download Dataset Parquet Files 573.1 KB
Download Dataset XYZ Files 294.0 KB
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Description :
The test set of a train/test pair from the toluene dataset from sGDML. To create the coupled cluster datasets, the data used for training the models w...
Authors :
Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Mü...
Elements :
C, H
Source Data : http://sgdml.org/
Configurations : 501
Atoms : 7,515
Elements : 2
Downloads : 26
Methods : CCSD(T)
Software : Psi4
License : MIT
Date Added : 2023-09-18
JARVIS_TinNet_OH
Download Original Data Files 67.2 KB
Download Dataset Parquet Files 351.9 KB
Download Dataset XYZ Files 139.4 KB
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Description :
The JARVIS_TinNet dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains config...
Authors :
Shih-Han Wang, Hemanth Somarajan Pillai, Siwen Wan...
Elements :
Ag, Al, Au, Bi, Cd, Co, Cr, Cu, Fe, Ga, H, Hf, In, Ir, L...
Configurations : 748
Atoms : 13,464
Elements : 37
Downloads : 26
Methods : DFT-PBE
Software : Quantum ESPRESSO
License : CC-BY-4.0
Date Added : 2023-09-06
OMat24_validation_aimd-from-PBE-3000-nvt
Download Original Data Files 370.2 MB
Download Dataset Parquet Files 258.9 MB
Download Dataset XYZ Files 204.3 MB
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Description :
The val_aimd-from-PBE-3000-nvt validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DF...
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 76,478
Atoms : 5,186,115
Elements : 84
Downloads : 26
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
OMat24_validation_rattled_relax
Download Original Data Files 117.1 MB
Download Dataset Parquet Files 71.5 MB
Download Dataset XYZ Files 48.5 MB
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Description :
The rattled-relax validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculatio...
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 91,043
Atoms : 764,266
Elements : 84
Downloads : 26
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
JARVIS_DFT_2D_3_12_2021
Download Original Data Files 5.6 MB
Download Dataset Parquet Files 4.7 MB
Download Dataset XYZ Files 188.6 KB
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Description :
The DFT-2D-3-12-2021 dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains ...
Authors :
Kamal Choudhary, Kevin F. Garrity, Andrew C. E. Re...
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Other Links :
https://jarvis.nist.gov/
Configurations : 887
Atoms : 6,230
Elements : 81
Downloads : 26
Methods : DFT-optB88-vdW, DFT-TBmBJ
Software : VASP
License : NIST-PD
Date Added : 2023-09-06
local_polarization_in_oxygen-deficient_LaMnO3_PRR2020
Download Original Data Files 1.6 GB
Download Dataset Parquet Files 8.5 MB
Download Dataset XYZ Files 6.5 MB
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Description :
This dataset contains structural calculations of LaMnO3 carried out in Quantum ESPRESSO at the DFT-PBEsol+U level of theory. The dataset was built to ...
Authors :
Chiara Ricca, Nicolas Niederhauser, Ulrich Aschaue...
Elements :
Ba, La, Mn, O, Ti
Configurations : 4,513
Atoms : 174,298
Elements : 5
Downloads : 26
Methods : DFT-PBE+U
Software : Quantum ESPRESSO
License : CC-BY-4.0
Date Added : 2024-04-06
Co_dimer_JPCA_2022_train
Download Original Data Files 2.2 MB
Download Dataset Parquet Files 3.1 MB
Download Dataset XYZ Files 2.5 MB
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Description :
Training data only from the Co_dimer_JPCA_2022 dataset. This dataset contains dimer molecules of Co(II) with potential energy calculations for structu...
Authors :
Sijin Ren, Eric Fonseca, William Perry, Hai-Ping C...
Elements :
C, Cl, Co, H, N, O, P, S
Configurations : 1,794
Atoms : 154,593
Elements : 8
Downloads : 26
Methods : DFT-PBE
Software : Gaussian 16
License : MIT
Date Added : 2023-10-23
DFT_polymorphs_PNAS_2022_PBE0_MBD_benzene_train
Download Original Data Files 1.3 MB
Download Dataset Parquet Files 2.9 MB
Download Dataset XYZ Files 1.8 MB
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Description :
Benzene training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, a...
Authors :
Venkat Kapil, Edgar A. Engel
Elements :
C, H
Configurations : 1,799
Atoms : 49,512
Elements : 2
Downloads : 26
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
License : CC-BY-4.0
Date Added : 2023-10-10
GST_GAP_22_extended
Download Original Data Files 10.1 MB
Download Dataset Parquet Files 13.8 MB
Download Dataset XYZ Files 13.2 MB
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Description :
The extended training dataset for GST_GAP_22, calculated using the PBEsol functional. New configurations, simulated under external electric fields, we...
Authors :
Yuxing Zhou, Wei Zhang, Evan Ma, Volker L. Deringe...
Elements :
Ge, Sb, Te
Configurations : 2,913
Atoms : 398,991
Elements : 3
Downloads : 26
Methods : DFT-PBEsol
Software : CASTEP
License : CC-BY-4.0
Date Added : 2023-11-07
FitSNAP_Fe_NPJ_2021
Download Original Data Files 2.1 MB
Download Dataset Parquet Files 3.8 MB
Download Dataset XYZ Files 2.2 MB
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Description :
About 2,500 configurations of alpha-Fe used in the training and testing of a ML model with the goal of building magneto-elastic machine-learning inter...
Authors :
Svetoslav Nikolov, Mitchell A. Wood, Attila Cangi,...
Elements :
Fe
Configurations : 2,157
Atoms : 44,480
Elements : 1
Downloads : 26
Methods : DFT-PBE
Software : VASP
License : GPL-2.0-only
Date Added : 2023-06-30
OMat24_validation_rattled_300_subsampled
Download Original Data Files 66.8 MB
Download Dataset Parquet Files 36.6 MB
Download Dataset XYZ Files 26.5 MB
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Description :
The rattled-300-subsampled validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) c...
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 34,244
Atoms : 490,880
Elements : 85
Downloads : 26
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
DP-GEN_Cu
Download Original Data Files 11.5 MB
Download Dataset Parquet Files 12.4 MB
Download Dataset XYZ Files 12.4 MB
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Description :
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
Authors :
Yuzhi Zhang, Haidi Wang, Weijie Chen, Jinzhe Zeng,...
Elements :
Cu
Configurations : 15,269
Atoms : 297,369
Elements : 1
Downloads : 26
Methods : DFT-PBE
Software : VASP
License : LGPL-3.0-only
Date Added : 2023-06-30
xxMD-DFT_train
Download Original Data Files 20.3 MB
Download Dataset Parquet Files 48.1 MB
Download Dataset XYZ Files 32.8 MB
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Description :
Training dataset from xxMD-DFT. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajectori...
Authors :
Zihan Pengmei, Yinan Shu, Junyu Liu
Elements :
C, H, N, O, S
Configurations : 43,385
Atoms : 807,298
Elements : 5
Downloads : 26
Methods : DFT-M06
Software : Psi4
License : CC-BY-4.0
Date Added : 2023-11-21
water_and_Cu+_synergy_in_selective_CO2_hydrogenation_to_methanol_over_Cu/MgO_catalysts
Download Original Data Files 77.0 MB
Download Dataset Parquet Files 23.3 MB
Download Dataset XYZ Files 24.4 MB
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Description :
This dataset was created to investigate the role of surface water and hydroxyl groups in facilitating spontaneous CO₂ activation at Cu⁺ sites and the ...
Authors :
Estefanía Fernández Villanueva, Pablo Germán Luste...
Elements :
C, Cu, H, Mg, O
Configurations : 14,955
Atoms : 1,043,206
Elements : 5
Downloads : 26
Methods : DFT-PBE+D3
Software : VASP 6.3.0
License : CC-BY-4.0
Date Added : 2024-01-22
Massive_Atomic_Diversity_MAD_val
Download Original Data Files 8.5 MB
Download Dataset Parquet Files 12.9 MB
Download Dataset XYZ Files 9.4 MB
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Description :
The validation split of the MAD (Massive Atomic Diversity) dataset. From the creators: Starting from relatively small sets of stable structures, the d...
Authors :
Arslan Mazitov, Sofiia Chorna, Guillaume Fraux, Ma...
Elements :
Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 9,566
Atoms : 257,052
Elements : 85
Downloads : 25
Methods : DFT-PBEsol
Software : VASP
License : CC-BY-4.0
Date Added : 2025-08-05
Massive_Atomic_Diversity_MAD_bench_mptrj
Download Original Data Files 1.9 MB
Download Dataset Parquet Files 3.5 MB
Download Dataset XYZ Files 2.1 MB
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Description :
The MAD benchmark dataset, containing a selection of MAD test, MPtrj, Alexandria, SPICE, MD22 and OC2020 datasets, computed with MPtrj DFT settings. P...
Authors :
Arslan Mazitov, Sofiia Chorna, Guillaume Fraux, Ma...
Elements :
Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co...
Configurations : 2,114
Atoms : 58,755
Elements : 85
Downloads : 25
Methods : DFT-PBEsol
Software : VASP
License : CC-BY-4.0
Date Added : 2025-08-05
Si-H-GAP_validation
Download Original Data Files 587.4 KB
Download Dataset Parquet Files 708.2 KB
Download Dataset XYZ Files 437.8 KB
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Description :
A set of validation configurations of hydrogenated liquid and amorphous silicon from the datasets for Si-H-GAP. These configurations served to augment...
Authors :
Davis Unruh, Reza Vatan Meidanshahi, Stephen M. Go...
Elements :
H, Si
Configurations : 150
Atoms : 23,000
Elements : 2
Downloads : 25
Methods : DFT-PBE
Software : Quantum ESPRESSO
License : CC-BY-4.0
Date Added : 2023-11-22
Ta_Linear_JCP2014
Download Original Data Files 2.9 MB
Download Dataset Parquet Files 254.9 KB
Download Dataset XYZ Files 140.5 KB
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Description :
This data set was originally used to generate a linear SNAP potential for solid and liquid tantalum as published in Thompson, A.P. et. al, J. Comp. Ph...
Authors :
Aidan P. Thompson, Laura P. Swiler, Christian R. T...
Elements :
Ta
Configurations : 363
Atoms : 4,224
Elements : 1
Downloads : 25
Methods : DFT-PBE
Software : VASP
License : GPL-2.0-only
Date Added : 2023-11-29
CoNbV_CMS2019
Download Original Data Files 5.0 MB
Download Dataset Parquet Files 247.7 KB
Download Dataset XYZ Files 131.5 KB
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Description :
This dataset was generated using the following active learning scheme: 1) candidate structures were relaxed by a partially-trained MTP model, 2) struc...
Authors :
Konstantin Gubaev, Evgeny V. Podryabinkin, Gus L.W...
Elements :
Co, Nb, V
Configurations : 383
Atoms : 2,812
Elements : 3
Downloads : 25
Methods : DFT-undefined
Software : VASP
License : CC-BY-4.0
Date Added : 2023-04-25
CGM-MLP_natcomm2023_screening_deposited-carbon@Cu_test
Download Original Data Files 2.8 MB
Download Dataset Parquet Files 4.3 MB
Download Dataset XYZ Files 4.4 MB
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Description :
468 structures uniformly selected from the MD/tfMC simulation, excluding any structures that are part of the training set. This dataset was one of the...
Authors :
Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...
Elements :
C, Cu
Configurations : 469
Atoms : 156,312
Elements : 2
Downloads : 25
Methods : DFT-PBE+D3
Software : CP2K
License : MIT
Date Added : 2024-01-12
BOTnet_ACAC_2022_train_600K_MD
Download Original Data Files 222.5 KB
Download Dataset Parquet Files 568.4 KB
Download Dataset XYZ Files 299.6 KB
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Description :
500 decorrelated geometries sampled from 600 K xTB MD run. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a ...
Authors :
Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, ...
Elements :
C, H, O
Configurations : 500
Atoms : 7,500
Elements : 3
Downloads : 25
Methods : DFT-PBE+D3
Software : ORCA 5.0
License : MIT
Date Added : 2023-07-14
BOTnet_ACAC_2022_test_600K_MD
Download Original Data Files 287.9 KB
Download Dataset Parquet Files 733.7 KB
Download Dataset XYZ Files 388.6 KB
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Description :
Test set of decorrelated geometries sampled from 600 K xTB MD. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K usin...
Authors :
Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, ...
Elements :
C, H, O
Configurations : 650
Atoms : 9,750
Elements : 3
Downloads : 25
Methods : DFT-PBE+D3
Software : ORCA 5.0
License : MIT
Date Added : 2023-07-14
sGDML_Benzene_ccsdt_NC2018_train
Download Original Data Files 500.0 KB
Download Dataset Parquet Files 963.0 KB
Download Dataset XYZ Files 471.5 KB
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Description :
The train set of a train/test pair from the benzene dataset from sGDML. To create the coupled cluster datasets, the data used for training the models ...
Authors :
Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Mü...
Elements :
C, H
Source Data : http://sgdml.org/
Configurations : 999
Atoms : 11,988
Elements : 2
Downloads : 25
Methods : CCSD(T)
Software : Psi4
License : MIT
Date Added : 2023-09-18
InP_JPCA2020
Download Original Data Files 1.4 MB
Download Dataset Parquet Files 3.0 MB
Download Dataset XYZ Files 3.8 MB
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Description :
This data set was used to generate a multi-element linear SNAP potential for InP, as published in Cusentino, M. A. et. al, J. Chem. Phys. (2020). Inte...
Authors :
Mary Alice Cusentino, Mitchell A. Wood, Aidan P. T...
Elements :
In, P
Configurations : 1,802
Atoms : 106,761
Elements : 2
Downloads : 25
Methods : DFT-LDA
Software : VASP
License : GPL-2.0
Date Added : 2023-07-30
HO_LiMoNiTi_NPJCM_2020_water_clusters
Download Original Data Files 1.4 MB
Download Dataset Parquet Files 2.4 MB
Download Dataset XYZ Files 1.3 MB
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Description :
Configurations of water clusters from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylor expansio...
Authors :
April M. Cooper, Johannes Kästner, Alexander Urban...
Elements :
H, O
Configurations : 1,847
Atoms : 33,246
Elements : 2
Downloads : 25
Methods : DFT-BLYP+D3
Software : VASP
License : CC-BY-4.0
Date Added : 2023-12-07
COLL_test
Download Original Data Files 3.0 MB
Download Dataset Parquet Files 7.5 MB
Download Dataset XYZ Files 4.2 MB
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Description :
Test set from COLL. Consists of configurations taken from molecular collisions of different small organic molecules. Energies and forces for 140,000 r...
Authors :
Johannes Gasteiger, Shankari Giri, Johannes T. Mar...
Elements :
C, H, O
Configurations : 9,480
Atoms : 97,886
Elements : 3
Downloads : 25
Methods : DFT-revPBE+D3
Software : ORCA
License : CC-BY-4.0
Date Added : 2023-10-07
Ta_PINN_2021
Download Original Data Files 1.4 MB
Download Dataset Parquet Files 3.1 MB
Download Dataset XYZ Files 2.2 MB
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Description :
A dataset consisting of the energies of supercells containing from 1 to 250 atoms. The supercells represent energy-volume relations for 8 crystal stru...
Authors :
Yi-Shen Lin, Ganga P. Purja Pun, Yuri Mishin
Elements :
Ta
Configurations : 3,191
Atoms : 135,706
Elements : 1
Downloads : 25
Methods : DFT-PBE
Software : VASP
License : GPL-2.0
Date Added : 2023-04-25
HME21_validation
Download Original Data Files 2.0 MB
Download Dataset Parquet Files 4.3 MB
Download Dataset XYZ Files 2.7 MB
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Description :
The validation set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 el...
Authors :
So Takamoto, Chikashi Shinagawa, Daisuke Motoki, K...
Elements :
Ag, Al, Au, Ba, C, Ca, Cl, Co, Cr, Cu, F, Fe, H, In, Ir,...
Configurations : 2,498
Atoms : 69,420
Elements : 37
Downloads : 25
Methods : DFT-PBE
Software : VASP 5.4.4
License : CC-BY-4.0
Date Added : 2023-10-26
ANI-1xnr
Download Original Data Files 182.0 MB
Download Dataset Parquet Files 1.3 GB
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Description :
ANI-1xnr was developed to train the ANI-1xnr model, intended to model reactive chemistry. Specifically, ANI-1xnr is meant to represent carbon solid-ph...
Authors :
Shuhao Zhang, Małgorzata Z. Makoś, Ryan B. Jadrich...
Elements :
C, H, N, O
Configurations : 196,550
Atoms : 27,209,270
Elements : 4
Downloads : 24
Methods : KS-DFT-BLYP+D3
Software : CP2K
License : CC-BY-4.0
Date Added : 2025-08-04
Cationic_phenoxyimine_complexes_of_yttrium
Download Original Data Files 128.5 KB
Download Dataset Parquet Files 312.3 KB
Download Dataset XYZ Files 173.6 KB
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Description :
This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex...
Authors :
Alexis D. Oswald, Ludmilla Verrieux, Pierre-Alain ...
Elements :
Al, B, C, F, H, N, O, Si, Y
Configurations : 109
Atoms : 9,074
Elements : 9
Downloads : 24
Methods : DFT-B3PW91+D3(BJ)
Software : Gaussian 09
License : CC0-1.0
Date Added : 2023-11-06
sGDML_Ethanol_ccsdt_NC2018_train
Download Original Data Files 383.8 KB
Download Dataset Parquet Files 790.4 KB
Download Dataset XYZ Files 379.5 KB
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Description :
The train set of a train/test pair from the ethanol dataset from sGDML. To create the coupled cluster datasets, the data used for training the models ...
Authors :
Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Mü...
Elements :
C, H, O
Source Data : http://sgdml.org/
Configurations : 998
Atoms : 8,982
Elements : 3
Downloads : 24
Methods : CCSD(T)
Software : Psi4
License : MIT
Date Added : 2023-09-18
CGM-MLP_natcomm2023_screening_deposited-carbon@Cu_train
Download Original Data Files 6.6 MB
Download Dataset Parquet Files 9.1 MB
Download Dataset XYZ Files 10.1 MB
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Description :
1090 structures uniformly selected from the MD/tfMC simulation during the training process of CGM-MLPs. This dataset was one of the datasets used in t...
Authors :
Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...
Elements :
C, Cu
Configurations : 1,091
Atoms : 362,898
Elements : 2
Downloads : 24
Methods : DFT-PBE+D3
Software : CP2K
License : MIT
Date Added : 2024-01-12
Hydrogen-induced_insulating_state_SmNiO3
Download Original Data Files 4.4 MB
Download Dataset Parquet Files 5.0 MB
Download Dataset XYZ Files 3.2 MB
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Description :
A dataset of DFT-calculated energies created to investigate the effect of hydrogen doping on the crystal structure and the electronic state in SmNiO3....
Authors :
Kunihiko Yamauchi, Ikutaro Hamada
Elements :
H, Ni, O, Sm
Configurations : 3,318
Atoms : 156,419
Elements : 4
Downloads : 24
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2024-02-06
HME21_train
Download Original Data Files 16.3 MB
Download Dataset Parquet Files 30.4 MB
Download Dataset XYZ Files 21.7 MB
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Description :
The training set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elem...
Authors :
So Takamoto, Chikashi Shinagawa, Daisuke Motoki, K...
Elements :
Ag, Al, Au, Ba, C, Ca, Cl, Co, Cr, Cu, F, Fe, H, In, Ir,...
Configurations : 19,954
Atoms : 554,986
Elements : 37
Downloads : 24
Methods : DFT-PBE
Software : VASP 5.4.4
License : CC-BY-4.0
Date Added : 2023-10-26
OMat24_validation_rattled_500_subsampled
Download Original Data Files 76.6 MB
Download Dataset Parquet Files 41.9 MB
Download Dataset XYZ Files 30.5 MB
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Description :
The rattled-500-subsampled validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) c...
Authors :
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 39,464
Atoms : 564,068
Elements : 85
Downloads : 24
Methods : DFT-PBE+U
Software : VASP
License : CC-BY-4.0
Date Added : 2025-02-25
Zeo-1_SD_2022
Download Original Data Files 147.0 MB
Download Dataset Parquet Files 88.0 MB
Download Dataset XYZ Files 33.2 MB
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Description :
130,000 configurations of zeolite from the Database of Zeolite Structures. Calculations performed using Amsterdam Modeling Suite software.
Authors :
Leonid Komissarov, Toon Verstraelen
Elements :
Al, Ba, Be, C, Ca, Cs, F, Ge, H, K, Li, N, Na, O, Si
Configurations : 12,929
Atoms : 1,841,496
Elements : 15
Downloads : 24
Methods : DFT-revPBE+D3(BJ)
Software : BAND
License : CC-BY-4.0
Date Added : 2023-01-26
CA-9_training
Download Original Data Files 95.8 MB
Download Dataset Parquet Files 112.4 MB
Download Dataset XYZ Files 87.3 MB
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Description :
Configurations from CA-9 dataset used for training NNP_CA-9 potential. CA-9 consists of configurations of carbon with curated subsets chosen to test t...
Authors :
Daniel Hedman, Tom Rothe, Gustav Johansson, Fredri...
Elements :
C
Configurations : 39,993
Atoms : 2,195,024
Elements : 1
Downloads : 24
Methods : DFT-PBE
Software : VASP
License : CC-BY-4.0
Date Added : 2023-07-18
Vector-QM24_DMC
Download Dataset Parquet Files 5.6 MB
Download Dataset XYZ Files 2.0 MB
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Description :
Lowest-energy structures with up to 4 heavy atoms from Vector-QM24 (VQM24) with properties calculated using diffusion quantum Monte Carlo (DMC) after ...
Authors :
Danish Khan, Anouar Benali, Scott Y. H. Kim, Guido...
Elements :
Br, C, Cl, F, H, N, O, P, S, Si
Configurations : 10,780
Atoms : 79,933
Elements : 10
Downloads : 23
Methods : DMC-PBE0-ccECP
Software : QMCPACK
License : CC-BY-4.0
Date Added : 2025-11-03
NDSC_TUT_2022
Download Original Data Files 50.9 KB
Download Dataset Parquet Files 193.8 KB
Download Dataset XYZ Files 97.6 KB
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Description :
500 configurations of Mg2 for MD prediction using a model fitted on Al, W, Mg and Si.
Authors :
Connor Allen, Albert P. Bartok
Elements :
Mg
Configurations : 500
Atoms : 1,000
Elements : 1
Downloads : 23
Methods : IP-GAP
Software : CASTEP
License : CC-BY-4.0
Date Added : 2023-02-21
sGDML_Malonaldehyde_ccsdt_NC2018_train
Download Original Data Files 393.9 KB
Download Dataset Parquet Files 787.6 KB
Download Dataset XYZ Files 385.5 KB
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Description :
The train set of a train/test pair from the malonaldehyde dataset from sGDML. To create the coupled cluster datasets, the data used for training the m...
Authors :
Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Mü...
Elements :
C, H, O
Source Data : http://sgdml.org/
Configurations : 1,000
Atoms : 9,000
Elements : 3
Downloads : 22
Methods : CCSD(T)
Software : Psi4
License : MIT
Date Added : 2023-09-18
HfO2_NPJ_2020
Download Original Data Files 13.4 MB
Download Dataset Parquet Files 27.1 MB
Download Dataset XYZ Files 21.1 MB
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Description :
6000 configurations of liquid and amorphous HfO2 generated for use with an active learning ML model.
Authors :
Ganesh Sivaraman, Anand Narayanan Krishnamoorthy, ...
Elements :
Hf, O
Configurations : 5,999
Atoms : 575,904
Elements : 2
Downloads : 22
Methods : DFT-PBE
Software : VASP 5.4.4
License : MIT
Date Added : 2023-06-30
LiGePS_SSE_PBEsol
Download Original Data Files 33.9 MB
Download Dataset Parquet Files 14.2 MB
Download Dataset XYZ Files 17.8 MB
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Description :
Approximately 2,800 configurations of Li10GeP2S12, based on crystal structures from the Materials Project database, material ID mp-696129. One of two ...
Authors :
Jianxing Huang, Linfeng Zhang, Han Wang, Jinbao Zh...
Elements :
Ge, Li, P, S
Configurations : 2,835
Atoms : 504,350
Elements : 4
Downloads : 21
Methods : DFT-PBEsol
Software : VASP 5.4.4
License : LGPL-3.0-only
Date Added : 2023-04-06
OC20_IS2RES_train
Download Original Data Files 116.8 GB
Download Dataset Parquet Files 308.3 GB
Download Dataset XYZ Files 246.4 GB
Description :
This dataset contains all frames from the trajectories for the training configurations in the OC20 initial structure to relaxed energy (IS2RE) and ini...
Authors :
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...
Elements :
Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...
Configurations : 92,897,924
Atoms : 7,522,584,885
Elements : 56
Downloads : 7
Methods : DFT-rPBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-07-16
OC20_S2EF_train_all
Download Original Data Files 241.2 GB
Download Dataset Parquet Files 408.9 GB
Download Dataset XYZ Files 324.6 GB
Description :
OC20_S2EF_train_all is the ~63 million structure full training set of the OC20 Structure to Energy and Forces (S2EF) dataset. Features include energy,...
Authors :
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...
Elements :
Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...
Configurations : 133,934,018
Atoms : 9,810,895,377
Elements : 56
Downloads : 2
Methods : DFT-rPBE
Software : VASP
License : CC-BY-4.0
Date Added : 2024-09-03
OMol25_test
Download Original Data Files 8.3 GB
Download Dataset XYZ Files 5.4 GB
Description :
The test set of OMol25. OMol25 (Open Molecules 2025) is a large dataset of structures with up to 350 atoms, calculated at a high level of DFT theory (...
Authors :
Daniel S. Levine, Muhammed Shuaibi, Evan Walter Cl...
Elements :
Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Configurations : 2,766,167
Atoms : 342,021,649
Elements : 83
Downloads : 0
Methods : DFT-ωB97M-V
Software : ORCA 6.0.0
License : FAIR Chemistry License
Date Added : 2025-11-10



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