Dataset
OMat24_train_aimd_from_PBE_1000_nvt
Species content of dataset
| Name | OMat24_train_aimd_from_PBE_1000_nvt |
|---|---|
| Extended ID | OMat24_train_aimd_from_PBE_1000_nvt__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_w0ra2olwcy29_0 |
| Description | The aimd-from-PBE-1000-nvt 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 sub-datasets 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/de0e0690
https://commons.datacite.org/doi.org/10.60732/de0e0690 https://doi.datacite.org/dois/10.60732%2Fde0e0690 https://doi.org/10.60732/de0e0690 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 aimd from PBE 1000 nvt." ColabFit, 2024. https://doi.org/10.60732/de0e0690. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ac (0.85%)
Ag (1.56%) Al (1.45%) As (1.02%) Au (1.72%) B (0.76%) Ba (0.88%) Be (0.75%) Bi (0.9%) Br (1.56%) C (0.75%) Ca (0.96%) Cd (1.67%) Ce (0.5%) Cl (1.71%) Co (1.12%) Cr (0.64%) Cs (0.67%) Cu (1.44%) Dy (1.24%) Er (1.19%) Eu (0.08%) F (1.66%) Fe (0.85%) Ga (1.62%) Gd (0.1%) Ge (1.12%) H (1.44%) Hf (0.61%) Hg (1.75%) Ho (1.28%) I (1.13%) In (1.71%) Ir (1.11%) K (0.96%) Kr (0.0%) La (1.76%) Li (1.71%) Lu (0.12%) Mg (1.71%) Mn (0.86%) Mo (0.71%) N (1.25%) Na (1.06%) Nb (0.56%) Nd (1.42%) Ni (1.64%) Np (0.19%) O (5.26%) Os (0.73%) P (1.15%) Pa (0.43%) Pb (1.28%) Pd (1.97%) Pm (1.62%) Pr (1.44%) Pt (1.64%) Pu (0.44%) Rb (0.9%) Re (0.63%) Rh (1.52%) Ru (0.99%) S (1.93%) Sb (1.23%) Sc (1.53%) Se (2.06%) Si (1.27%) Sm (1.47%) Sn (1.24%) Sr (1.27%) Ta (0.78%) Tb (1.53%) Tc (0.82%) Te (1.71%) Th (0.71%) Ti (0.91%) Tl (1.89%) Tm (1.44%) U (0.24%) V (0.73%) W (0.64%) Xe (0.0%) Y (1.89%) Yb (0.01%) Zn (1.81%) Zr (1.1%) |
| Number of Configurations | 20,256,650 |
| Number of Atoms | 169,879,539 |
| 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_w0ra2olwcy29_0 |
| Downloads | 0 |
| Files | colabfitspec.json |
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