Dataset
OMat24_validation_rattled_500_subsampled
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| Name | OMat24_validation_rattled_500_subsampled |
|---|---|
| Extended ID | OMat24_validation_rattled_500_subsampled__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_h7gnyidyqcxe_0 |
| Description | The rattled-500-subsampled 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 |
None
https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://doi.org/None 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 rattled 500 subsampled." ColabFit, 2024. https://doi.org/None. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ac (1.08%) Ag (1.67%) Al (1.53%) As (1.34%) Au (1.81%) B (0.65%) Ba (1.32%) Be (0.92%) Bi (0.9%) Br (1.6%) C (0.7%) Ca (1.2%) Cd (1.67%) Ce (0.54%) Cl (1.72%) Co (1.17%) Cr (0.8%) Cs (0.64%) Cu (1.45%) Dy (1.14%) Er (1.16%) Eu (0.09%) F (1.37%) Fe (0.99%) Ga (1.54%) Gd (0.07%) Ge (1.02%) H (1.22%) Hf (0.71%) Hg (1.84%) Ho (1.17%) I (1.18%) In (1.64%) Ir (1.26%) K (1.2%) La (1.71%) Li (1.75%) Lu (0.2%) Mg (1.76%) Mn (0.95%) Mo (0.92%) N (1.3%) Na (1.12%) Nb (0.59%) Nd (1.28%) Ni (1.56%) Np (0.21%) O (3.75%) Os (0.97%) P (1.33%) Pa (0.44%) Pb (1.38%) Pd (1.74%) Pm (1.42%) Pr (1.19%) Pt (1.71%) Pu (0.48%) Rb (0.85%) Re (0.83%) Rh (1.56%) Ru (1.15%) S (1.95%) Sb (1.31%) Sc (1.47%) Se (2.14%) Si (1.34%) Sm (1.23%) Sn (1.15%) Sr (1.17%) Ta (0.96%) Tb (1.22%) Tc (1.01%) Te (1.95%) Th (0.63%) Ti (0.78%) Tl (1.69%) Tm (1.15%) U (0.23%) V (0.65%) W (0.85%) Xe (0.0%) Y (1.6%) Yb (0.02%) Zn (1.75%) Zr (1.27%) |
| Number of Configurations | 39,474 |
| Number of Atoms | 564,206 |
| Links |
https://fair-chem.github.io/core/datasets/omat24.html https://doi.org/10.48550/arXiv.2410.12771 https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_h7gnyidyqcxe_0 |
| Files | colabfitspec.json |
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