Dataset
OMat24_train_rattled_300
Species content of dataset
| Name | OMat24_train_rattled_300 |
|---|---|
| Extended ID | OMat24_train_rattled_300__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_jcodhqs0atqm_0 |
| Description | The rattled-300 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 |
10.60732/444965da
https://commons.datacite.org/doi.org/10.60732/444965da https://doi.datacite.org/dois/10.60732%2F444965da https://doi.org/10.60732/444965da 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 300." ColabFit, 2024. https://doi.org/10.60732/444965da. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ac (2.03%)
Ag (1.59%) Al (1.6%) Ar (0.0%) As (1.42%) Au (1.83%) B (0.73%) Ba (2.82%) Be (1.72%) Bi (1.09%) Br (1.91%) C (0.74%) Ca (3.06%) Cd (2.22%) Ce (0.96%) Cl (1.96%) Co (1.23%) Cr (1.0%) Cs (1.9%) Cu (1.92%) Dy (1.45%) Er (0.76%) Eu (0.15%) F (1.51%) Fe (1.47%) Ga (1.56%) Gd (0.1%) Ge (1.12%) H (1.35%) He (0.0%) Hf (1.47%) Hg (2.27%) Ho (1.74%) I (1.39%) In (2.45%) Ir (1.45%) K (3.52%) Kr (0.0%) La (4.33%) Li (0.36%) Lu (0.09%) Mg (0.93%) Mn (0.43%) Mo (0.89%) N (1.36%) Na (0.39%) Nb (0.28%) Nd (0.47%) Ni (1.29%) Np (0.1%) O (3.65%) Os (0.98%) P (1.31%) Pa (0.18%) Pb (1.45%) Pd (1.59%) Pm (0.51%) Pr (0.5%) Pt (1.56%) Pu (0.22%) Rb (0.31%) Re (0.73%) Rh (1.48%) Ru (1.06%) S (1.88%) Sb (1.27%) Sc (0.76%) Se (2.23%) Si (1.1%) Sm (0.44%) Sn (0.99%) Sr (0.31%) Ta (0.4%) Tb (0.32%) Tc (0.82%) Te (1.85%) Th (0.3%) Ti (0.27%) Tl (1.16%) Tm (0.59%) U (0.11%) V (0.29%) W (0.83%) Xe (0.0%) Y (0.62%) Yb (0.0%) Zn (1.03%) Zr (0.48%) |
| Number of Configurations | 6,319,089 |
| Number of Atoms | 89,791,992 |
| 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_jcodhqs0atqm_0 |
| Downloads | 0 |
| Files | colabfitspec.json |
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