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) calculations. The dataset is available in sub-datasets and subsampled sub-datasets based on the structure generation strategy used. There are two main splits in OMat24: train and validation, each divided into the aforementioned subsampling and sub-datasets.

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Brandon M. Wood, Misko Dzamba, Meng Gao, Ammar Rizvi, C. Lawrence Zitnick, Zachary W. Ulissi

DOI :

10.60732/de0e0690 https://commons.datacite.org/doi.org/10.60732/de0e0690 https://doi.datacite.org/dois/10.60732%2Fde0e0690 https://doi.org/10.60732/de0e0690 Cite as: Barroso-Luque, L., Shuaibi, M., Fu, X., Wood, B. M., Dzamba, M., Gao, M., Rizvi, A., Zitnick, C. L., and Ulissi, Z. W. "OMat24 train aimd from PBE 1000 nvt." ColabFit, 2025. https://doi.org/10.60732/de0e0690.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

20,256,650

Num. Atoms :

169,879,539

Downloads :

106

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

Ac (0.85%) Ag (1.56%) Al (1.45%) As (1.02%) Au (1.72%) B (0.76%) Ba (0.88%) Be (0.75%) Bi (0.9%) Br (1.56%) C (0.75%) Ca (0.96%) Cd (1.67%) Ce (0.5%) Cl (1.71%) Co (1.12%) Cr (0.64%) Cs (0.67%) Cu (1.44%) Dy (1.24%) Er (1.19%) Eu (0.08%) F (1.66%) Fe (0.85%) Ga (1.62%) Gd (0.1%) Ge (1.12%) H (1.44%) Hf (0.61%) Hg (1.75%) Ho (1.28%) I (1.13%) In (1.71%) Ir (1.11%) K (0.96%) Kr (0.0%) La (1.76%) Li (1.71%) Lu (0.12%) Mg (1.71%) Mn (0.86%) Mo (0.71%) N (1.25%) Na (1.06%) Nb (0.56%) Nd (1.42%) Ni (1.64%) Np (0.19%) O (5.26%) Os (0.73%) P (1.15%) Pa (0.43%) Pb (1.28%) Pd (1.97%) Pm (1.62%) Pr (1.44%) Pt (1.64%) Pu (0.44%) Rb (0.9%) Re (0.63%) Rh (1.52%) Ru (0.99%) S (1.93%) Sb (1.23%) Sc (1.53%) Se (2.06%) Si (1.27%) Sm (1.47%) Sn (1.24%) Sr (1.27%) Ta (0.78%) Tb (1.53%) Tc (0.82%) Te (1.71%) Th (0.71%) Ti (0.91%) Tl (1.89%) Tm (1.44%) U (0.24%) V (0.73%) W (0.64%) Xe (0.0%) Y (1.89%) Yb (0.01%) Zn (1.81%) Zr (1.1%)

Methods :

DFT-PBE+U

Software :

VASP

Publication Link :

https://doi.org/10.48550/arXiv.2410.12771

Data Source Link :

https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

Configuration Sets by Name :

Configuration Sets by ID :

Name: OMat24_train_aimd_from_PBE_1000_nvt Extended ID: OMat24_train_aimd_from_PBE_1000_nvt__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_w0ra2olwcy29_0 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) calculations. The dataset is available in sub-datasets and subsampled sub-datasets based on the structure generation strategy used. There are two main splits in OMat24: train and validation, each divided into the aforementioned subsampling and sub-datasets. Authors: Luis Barroso-Luque Muhammed Shuaibi Xiang Fu Brandon M. Wood Misko Dzamba Meng Gao Ammar Rizvi C. Lawrence Zitnick Zachary W. Ulissi DOI: 10.60732/de0e0690 Calculated Property Types: atomic_forces cauchy_stress energy Elements: Ac (0.85%) Ag (1.56%) Al (1.45%) As (1.02%) Au (1.72%) B (0.76%) Ba (0.88%) Be (0.75%) Bi (0.9%) Br (1.56%) C (0.75%) Ca (0.96%) Cd (1.67%) Ce (0.5%) Cl (1.71%) Co (1.12%) Cr (0.64%) Cs (0.67%) Cu (1.44%) Dy (1.24%) Er (1.19%) Eu (0.08%) F (1.66%) Fe (0.85%) Ga (1.62%) Gd (0.1%) Ge (1.12%) H (1.44%) Hf (0.61%) Hg (1.75%) Ho (1.28%) I (1.13%) In (1.71%) Ir (1.11%) K (0.96%) Kr (0.0%) La (1.76%) Li (1.71%) Lu (0.12%) Mg (1.71%) Mn (0.86%) Mo (0.71%) N (1.25%) Na (1.06%) Nb (0.56%) Nd (1.42%) Ni (1.64%) Np (0.19%) O (5.26%) Os (0.73%) P (1.15%) Pa (0.43%) Pb (1.28%) Pd (1.97%) Pm (1.62%) Pr (1.44%) Pt (1.64%) Pu (0.44%) Rb (0.9%) Re (0.63%) Rh (1.52%) Ru (0.99%) S (1.93%) Sb (1.23%) Sc (1.53%) Se (2.06%) Si (1.27%) Sm (1.47%) Sn (1.24%) Sr (1.27%) Ta (0.78%) Tb (1.53%) Tc (0.82%) Te (1.71%) Th (0.71%) Ti (0.91%) Tl (1.89%) Tm (1.44%) U (0.24%) V (0.73%) W (0.64%) Xe (0.0%) Y (1.89%) Yb (0.01%) Zn (1.81%) Zr (1.1%) Methods: DFT-PBE+U Software: VASP Number of Configurations: 20,256,650 Number of Atoms: 169,879,539 Publication Link: https://doi.org/10.48550/arXiv.2410.12771 Data Source Link: https://fair-chem.github.io/inorganic_materials/datasets/omat24.html Other Links: https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

Report an issue with this dataset

Related Datasets

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.