Dataset
OMat24_validation_aimd-from-PBE-1000-nvt
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| Name | OMat24_validation_aimd-from-PBE-1000-nvt |
|---|---|
| Extended ID | OMat24_validation_aimd-from-PBE-1000-nvt__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_sng40qq19dak_0 |
| Description | The val_aimd-from-PBE-1000-nvt 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 |
10.60732/65323852
https://commons.datacite.org/doi.org/10.60732/65323852 https://doi.datacite.org/dois/10.60732%2F65323852 https://doi.org/10.60732/65323852 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 aimd-from-PBE-1000-nvt." ColabFit, 2024. https://doi.org/10.60732/65323852. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ac (0.86%)
Ag (1.57%) Al (1.4%) As (0.96%) Au (1.68%) B (0.7%) Ba (0.87%) Be (0.75%) Bi (0.92%) Br (1.63%) C (0.7%) Ca (1.04%) Cd (1.6%) Ce (0.51%) Cl (1.61%) Co (1.19%) Cr (0.64%) Cs (0.79%) Cu (1.45%) Dy (1.25%) Er (1.17%) Eu (0.09%) F (1.51%) Fe (0.84%) Ga (1.56%) Gd (0.11%) Ge (1.16%) H (1.68%) Hf (0.62%) Hg (1.85%) Ho (1.35%) I (1.25%) In (1.65%) Ir (1.11%) K (0.97%) La (1.75%) Li (1.67%) Lu (0.1%) Mg (1.57%) Mn (0.89%) Mo (0.68%) N (1.3%) Na (1.0%) Nb (0.62%) Nd (1.37%) Ni (1.75%) Np (0.19%) O (5.24%) Os (0.74%) P (1.19%) Pa (0.44%) Pb (1.26%) Pd (1.98%) Pm (1.63%) Pr (1.36%) Pt (1.71%) Pu (0.39%) Rb (0.85%) Re (0.62%) Rh (1.59%) Ru (1.0%) S (2.0%) Sb (1.2%) Sc (1.47%) Se (1.91%) Si (1.3%) Sm (1.53%) Sn (1.2%) Sr (1.23%) Ta (0.79%) Tb (1.42%) Tc (0.82%) Te (1.71%) Th (0.7%) Ti (0.92%) Tl (1.87%) Tm (1.44%) U (0.24%) V (0.73%) W (0.61%) Xe (0.0%) Y (1.94%) Yb (0.02%) Zn (1.88%) Zr (1.07%) |
| Number of Configurations | 195,575 |
| Number of Atoms | 1,643,554 |
| 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_sng40qq19dak_0 |
| Downloads | 13 |
| Files | colabfitspec.json |
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