Dataset
OMat24_train_rattled_500
Species content of dataset
| Name | OMat24_train_rattled_500 |
|---|---|
| Extended ID | OMat24_train_rattled_500__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_weq0x6qxqbau_0 |
| Description | The rattled-500 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 |
10.60732/95b8a22e
https://commons.datacite.org/doi.org/10.60732/95b8a22e https://doi.datacite.org/dois/10.60732%2F95b8a22e https://doi.org/10.60732/95b8a22e 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 rattled 500." ColabFit, 2024. https://doi.org/10.60732/95b8a22e. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ac (2.48%)
Ag (2.05%) Al (1.9%) Ar (0.0%) As (1.48%) Au (1.83%) B (0.69%) Ba (2.65%) Be (1.48%) Bi (1.03%) Br (1.82%) C (0.73%) Ca (2.78%) Cd (2.27%) Ce (1.18%) Cl (1.9%) Co (1.68%) Cr (1.31%) Cs (1.51%) Cu (2.0%) Dy (1.78%) Er (1.5%) Eu (0.15%) F (1.45%) Fe (1.43%) Ga (1.64%) Gd (0.12%) Ge (1.12%) H (1.32%) He (0.0%) Hf (1.39%) Hg (2.14%) Ho (1.35%) I (1.3%) In (2.25%) Ir (1.45%) K (3.16%) Kr (0.0%) La (3.4%) Li (0.27%) Lu (0.12%) Mg (0.87%) Mn (0.34%) Mo (0.82%) N (1.33%) Na (0.34%) Nb (0.24%) Nd (0.48%) Ni (1.33%) Np (0.1%) O (3.67%) Os (0.97%) P (1.36%) Pa (0.21%) Pb (1.43%) Pd (1.69%) Pm (0.51%) Pr (0.53%) Pt (1.64%) Pu (0.23%) Rb (0.22%) Re (0.71%) Rh (1.54%) Ru (1.13%) S (1.85%) Sb (1.3%) Sc (0.72%) Se (2.19%) Si (1.07%) Sm (0.47%) Sn (1.02%) Sr (0.3%) Ta (0.33%) Tb (0.32%) Tc (0.82%) Te (1.84%) Th (0.34%) Ti (0.26%) Tl (1.17%) Tm (0.65%) U (0.11%) V (0.28%) W (0.85%) Xe (0.0%) Y (0.74%) Yb (0.0%) Zn (1.08%) Zr (0.49%) |
| Number of Configurations | 6,922,153 |
| Number of Atoms | 98,860,300 |
| Publication Link | https://doi.org/10.48550/arXiv.2410.12771 |
| Data Source Link | https://fair-chem.github.io/core/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 | |
| ColabFit ID | DS_weq0x6qxqbau_0 |
| Downloads | 0 |
| Files | colabfitspec.json |
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