Dataset
OMat24_train_rattled_relax
Species content of dataset
| Name | OMat24_train_rattled_relax |
|---|---|
| Extended ID | OMat24_train_rattled_relax__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_96l9f8z75uof_0 |
| Description | The rattled-relax 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/a096865d
https://commons.datacite.org/doi.org/10.60732/a096865d https://doi.datacite.org/dois/10.60732%2Fa096865d https://doi.org/10.60732/a096865d 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 relax." ColabFit, 2024. https://doi.org/10.60732/a096865d. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ac (0.99%)
Ag (1.51%) Al (1.33%) Ar (0.0%) As (1.22%) Au (1.68%) B (0.88%) Ba (1.06%) Be (0.79%) Bi (0.92%) Br (1.65%) C (0.84%) Ca (1.07%) Cd (1.52%) Ce (0.42%) Cl (1.91%) Co (1.07%) Cr (0.7%) Cs (0.73%) Cu (1.24%) Dy (1.18%) Er (1.11%) Eu (0.04%) F (1.95%) Fe (0.91%) Ga (1.36%) Gd (0.04%) Ge (1.02%) H (1.73%) He (0.0%) Hf (0.72%) Hg (1.64%) Ho (1.17%) I (1.34%) In (1.56%) Ir (1.13%) K (1.1%) La (1.66%) Li (1.53%) Lu (0.08%) Mg (1.44%) Mn (0.88%) Mo (0.76%) N (1.76%) Na (1.08%) Nb (0.65%) Nd (1.2%) Ni (1.47%) Np (0.2%) O (6.62%) Os (0.79%) P (1.43%) Pa (0.41%) Pb (1.25%) Pd (1.98%) Pm (1.4%) Pr (1.23%) Pt (1.69%) Pu (0.42%) Rb (0.91%) Re (0.66%) Rh (1.51%) Ru (0.98%) S (2.32%) Sb (1.26%) Sc (1.29%) Se (2.37%) Si (1.23%) Sm (1.21%) Sn (1.14%) Sr (1.03%) Ta (0.77%) Tb (1.24%) Tc (0.81%) Te (1.89%) Th (0.58%) Ti (0.83%) Tl (1.64%) Tm (1.17%) U (0.24%) V (0.71%) W (0.7%) Xe (0.0%) Y (1.61%) Yb (0.01%) Zn (1.47%) Zr (0.97%) |
| Number of Configurations | 9,433,298 |
| Number of Atoms | 78,952,123 |
| 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_96l9f8z75uof_0 |
| Downloads | 0 |
| Files | colabfitspec.json |
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