Dataset

OMat24_validation_aimd-from-PBE-3000-npt

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Name :

OMat24_validation_aimd-from-PBE-3000-npt

Extended ID :

OMat24_validation_aimd-from-PBE-3000-npt__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_krd83tt1g6wd_0

ColabFit ID :

DS_krd83tt1g6wd_0

Files :

colabfitspec.json

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 (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 :

10.60732/3b112bfe https://commons.datacite.org/doi.org/10.60732/3b112bfe https://doi.datacite.org/dois/10.60732%2F3b112bfe https://doi.org/10.60732/3b112bfe 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 validation aimd-from-PBE-3000-npt." ColabFit, 2025. https://doi.org/10.60732/3b112bfe.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

59,516

Num. Atoms :

4,036,396

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

Ac (1.29%) Ag (2.11%) Al (2.23%) As (1.7%) Au (2.09%) B (0.94%) Ba (1.74%) Be (1.33%) Bi (1.3%) Br (1.93%) C (0.95%) Ca (1.69%) Cd (2.03%) Ce (0.14%) Cl (2.08%) Co (0.66%) Cr (0.49%) Cs (1.19%) Cu (1.34%) Dy (1.2%) Er (1.02%) Eu (0.01%) F (1.26%) Fe (0.44%) Ga (1.54%) Gd (0.02%) Ge (1.19%) H (1.41%) Hf (0.85%) Hg (2.18%) Ho (1.09%) I (1.5%) In (2.05%) Ir (1.08%) K (1.74%) Kr (0.0%) La (1.73%) Li (2.95%) Lu (0.22%) Mg (2.43%) Mn (0.66%) Mo (0.58%) N (1.31%) Na (1.63%) Nb (0.55%) Nd (1.36%) Ni (0.89%) Np (0.1%) O (3.61%) Os (0.61%) P (1.75%) Pa (0.29%) Pb (1.45%) Pd (2.02%) Pm (1.61%) Pr (1.3%) Pt (1.68%) Pu (0.13%) Rb (1.27%) Re (0.51%) Rh (1.27%) Ru (0.78%) S (2.31%) Sb (1.75%) Sc (1.32%) Se (2.62%) Si (1.72%) Sm (0.96%) Sn (1.27%) Sr (0.28%) Ta (0.3%) Tb (0.23%) Tc (0.58%) Te (2.31%) Th (0.29%) Ti (0.2%) Tl (1.41%) Tm (0.62%) U (0.06%) V (0.22%) W (0.59%) Y (0.69%) Yb (0.0%) Zn (1.34%) Zr (0.38%)

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_validation_aimd-from-PBE-3000-npt Extended ID: OMat24_validation_aimd-from-PBE-3000-npt__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_krd83tt1g6wd_0 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 (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: 10.60732/3b112bfe Calculated Property Types: atomic_forces cauchy_stress energy Elements: Ac (1.29%) Ag (2.11%) Al (2.23%) As (1.7%) Au (2.09%) B (0.94%) Ba (1.74%) Be (1.33%) Bi (1.3%) Br (1.93%) C (0.95%) Ca (1.69%) Cd (2.03%) Ce (0.14%) Cl (2.08%) Co (0.66%) Cr (0.49%) Cs (1.19%) Cu (1.34%) Dy (1.2%) Er (1.02%) Eu (0.01%) F (1.26%) Fe (0.44%) Ga (1.54%) Gd (0.02%) Ge (1.19%) H (1.41%) Hf (0.85%) Hg (2.18%) Ho (1.09%) I (1.5%) In (2.05%) Ir (1.08%) K (1.74%) Kr (0.0%) La (1.73%) Li (2.95%) Lu (0.22%) Mg (2.43%) Mn (0.66%) Mo (0.58%) N (1.31%) Na (1.63%) Nb (0.55%) Nd (1.36%) Ni (0.89%) Np (0.1%) O (3.61%) Os (0.61%) P (1.75%) Pa (0.29%) Pb (1.45%) Pd (2.02%) Pm (1.61%) Pr (1.3%) Pt (1.68%) Pu (0.13%) Rb (1.27%) Re (0.51%) Rh (1.27%) Ru (0.78%) S (2.31%) Sb (1.75%) Sc (1.32%) Se (2.62%) Si (1.72%) Sm (0.96%) Sn (1.27%) Sr (0.28%) Ta (0.3%) Tb (0.23%) Tc (0.58%) Te (2.31%) Th (0.29%) Ti (0.2%) Tl (1.41%) Tm (0.62%) U (0.06%) V (0.22%) W (0.59%) Y (0.69%) Yb (0.0%) Zn (1.34%) Zr (0.38%) Methods: DFT-PBE+U Software: VASP Number of Configurations: 59,516 Number of Atoms: 4,036,396 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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