Dataset
sAlex_train
Species content of dataset
| Name | sAlex_train |
|---|---|
| Extended ID | sAlex_train__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_gxjhn6vdjnxg_0 |
| Description | The training split of sAlex. sAlex is a subsample of the Alexandria dataset that was used to fine tune the OMat24 (Open Materials 2024) models. From the site: sAlex was created by removing structures matched in WBM and only sampling structure along a trajectory with an energy difference greater than 10 meV/atom. |
| Authors |
Luis Barroso-Luque Muhammed Shuaibi Xiang Fu Brandon M. Wood Misko Dzamba Meng Gao Ammar Rizvi C. Lawrence Zitnick Zachary W. Ulissi |
| DOI |
None
https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://doi.org/None 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. "sAlex train." ColabFit, 2024. https://doi.org/None. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ac (1.37%)
Ag (1.19%) Al (1.24%) Ar (0.0%) As (0.79%) Au (1.56%) B (0.65%) Ba (0.89%) Be (0.43%) Bi (0.77%) Br (1.32%) C (0.59%) Ca (0.84%) Cd (1.3%) Ce (0.89%) Cl (1.58%) Co (0.95%) Cr (0.5%) Cs (0.65%) Cu (1.17%) Dy (1.77%) Er (1.67%) Eu (0.11%) F (1.95%) Fe (0.79%) Ga (1.34%) Gd (0.13%) Ge (0.86%) H (7.15%) He (0.0%) Hf (0.44%) Hg (1.7%) Ho (1.75%) I (0.99%) In (1.52%) Ir (0.94%) K (0.95%) Kr (0.0%) La (2.01%) Li (1.33%) Lu (0.12%) Mg (1.3%) Mn (0.85%) Mo (0.43%) N (1.34%) Na (0.93%) Nb (0.36%) Nd (1.81%) Ne (0.0%) Ni (1.31%) Np (0.49%) O (5.9%) Os (0.55%) P (0.9%) Pa (0.48%) Pb (1.07%) Pd (1.85%) Pm (1.96%) Pr (1.81%) Pt (1.6%) Pu (0.96%) Rb (0.77%) Re (0.38%) Rh (1.41%) Ru (0.9%) S (2.16%) Sb (0.89%) Sc (1.14%) Se (1.97%) Si (0.91%) Sm (1.77%) Sn (1.05%) Sr (0.8%) Ta (0.43%) Tb (1.83%) Tc (0.51%) Te (1.57%) Th (0.8%) Ti (0.55%) Tl (1.52%) Tm (1.7%) U (0.34%) V (0.47%) W (0.36%) Xe (0.0%) Y (1.75%) Yb (0.01%) Zn (1.26%) Zr (0.66%) |
| Number of Configurations | 10,345,613 |
| Number of Atoms | 106,888,622 |
| Publication Link | https://doi.org/10.48550/arXiv.2410.12771 |
| Data Source Link | https://fair-chem.github.io/core/datasets/omat24.html |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_gxjhn6vdjnxg_0 |
| Downloads | 0 |
| Files | colabfitspec.json |
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