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) calculations. The dataset is available in subdatasets 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 :

10.60732/25f16f85 https://commons.datacite.org/doi.org/10.60732/25f16f85 https://doi.datacite.org/dois/10.60732%2F25f16f85 https://doi.org/10.60732/25f16f85 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 npt." ColabFit, 2025. https://doi.org/10.60732/25f16f85.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

21,269,486

Num. Atoms :

179,930,890

Downloads :

106

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

Ac (1.37%) Ag (1.55%) Al (1.42%) Ar (0.0%) As (1.12%) Au (1.69%) B (0.72%) Ba (1.43%) Be (0.78%) Bi (0.96%) Br (1.71%) C (0.74%) Ca (1.22%) Cd (1.69%) Ce (0.74%) Cl (1.85%) Co (1.13%) Cr (0.69%) Cs (1.09%) Cu (1.49%) Dy (1.53%) Er (1.44%) Eu (0.1%) F (1.78%) Fe (0.92%) Ga (1.62%) Gd (0.13%) Ge (1.11%) H (1.51%) He (0.0%) Hf (0.84%) Hg (1.77%) Ho (1.5%) I (1.35%) In (1.8%) Ir (1.08%) K (1.63%) Kr (0.0%) La (1.97%) Li (1.37%) Lu (0.1%) Mg (1.46%) Mn (0.7%) Mo (0.63%) N (1.51%) Na (0.97%) Nb (0.46%) Nd (1.26%) Ne (0.0%) Ni (1.49%) Np (0.19%) O (5.45%) Os (0.69%) P (1.2%) Pa (0.38%) Pb (1.26%) Pd (1.97%) Pm (1.4%) Pr (1.28%) Pt (1.61%) Pu (0.39%) Rb (0.84%) Re (0.55%) Rh (1.43%) Ru (0.9%) S (2.26%) Sb (1.16%) Sc (1.21%) Se (2.36%) Si (1.12%) Sm (1.24%) Sn (1.16%) Sr (0.9%) Ta (0.57%) Tb (1.2%) Tc (0.71%) Te (1.91%) Th (0.6%) Ti (0.61%) Tl (1.63%) Tm (1.22%) U (0.22%) V (0.54%) W (0.58%) Xe (0.0%) Y (1.48%) Yb (0.01%) Zn (1.51%) Zr (0.84%)

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_npt Extended ID: OMat24_train_aimd_from_PBE_1000_npt__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_jqrkc9e7cgmh_0 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) calculations. The dataset is available in subdatasets 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: 10.60732/25f16f85 Calculated Property Types: atomic_forces cauchy_stress energy Elements: Ac (1.37%) Ag (1.55%) Al (1.42%) Ar (0.0%) As (1.12%) Au (1.69%) B (0.72%) Ba (1.43%) Be (0.78%) Bi (0.96%) Br (1.71%) C (0.74%) Ca (1.22%) Cd (1.69%) Ce (0.74%) Cl (1.85%) Co (1.13%) Cr (0.69%) Cs (1.09%) Cu (1.49%) Dy (1.53%) Er (1.44%) Eu (0.1%) F (1.78%) Fe (0.92%) Ga (1.62%) Gd (0.13%) Ge (1.11%) H (1.51%) He (0.0%) Hf (0.84%) Hg (1.77%) Ho (1.5%) I (1.35%) In (1.8%) Ir (1.08%) K (1.63%) Kr (0.0%) La (1.97%) Li (1.37%) Lu (0.1%) Mg (1.46%) Mn (0.7%) Mo (0.63%) N (1.51%) Na (0.97%) Nb (0.46%) Nd (1.26%) Ne (0.0%) Ni (1.49%) Np (0.19%) O (5.45%) Os (0.69%) P (1.2%) Pa (0.38%) Pb (1.26%) Pd (1.97%) Pm (1.4%) Pr (1.28%) Pt (1.61%) Pu (0.39%) Rb (0.84%) Re (0.55%) Rh (1.43%) Ru (0.9%) S (2.26%) Sb (1.16%) Sc (1.21%) Se (2.36%) Si (1.12%) Sm (1.24%) Sn (1.16%) Sr (0.9%) Ta (0.57%) Tb (1.2%) Tc (0.71%) Te (1.91%) Th (0.6%) Ti (0.61%) Tl (1.63%) Tm (1.22%) U (0.22%) V (0.54%) W (0.58%) Xe (0.0%) Y (1.48%) Yb (0.01%) Zn (1.51%) Zr (0.84%) Methods: DFT-PBE+U Software: VASP Number of Configurations: 21,269,486 Number of Atoms: 179,930,890 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

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