Dataset
OC20_S2EF_val_ood_both
Download Dataset XYZ file
| Name | OC20_S2EF_val_ood_both |
|---|---|
| Extended ID | OC20_S2EF_val_ood_both__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_889euoe7akyy_0 |
| Description | OC20_S2EF_val_ood_both is the out-of-domain validation set of the OC20 Structure to Energy and Forces (S2EF) dataset featuring both unseen catalyst composition and unseen adsorbate. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index. |
| Authors |
Lowik Chanussot Abhishek Das Siddharth Goyal Thibaut Lavril Muhammed Shuaibi Morgane Riviere Kevin Tran Javier Heras-Domingo Caleb Ho Weihua Hu Aini Palizhati Anuroop Sriram Brandon Wood Junwoong Yoon Devi Parikh C. Lawrence Zitnick Zachary Ulissi |
| DOI |
None
https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://doi.org/None Cite as: Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. "OC20 S2EF val ood both." ColabFit, 2024. https://doi.org/None. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Property Types |
atomic_forces energy |
| Elements |
Ag (1.41%) Al (2.15%) As (2.08%) Au (2.23%) Bi (0.52%) C (1.46%) Ca (1.7%) Cd (0.87%) Cl (2.29%) Co (1.69%) Cr (1.84%) Cs (0.54%) Cu (2.63%) Fe (2.87%) Ga (3.29%) Ge (3.21%) H (4.06%) Hf (0.94%) Hg (0.52%) In (1.44%) Ir (1.13%) K (1.3%) Mn (1.63%) Mo (1.73%) N (4.26%) Na (1.08%) Nb (1.86%) Ni (4.2%) O (1.09%) Os (0.29%) P (2.33%) Pb (0.6%) Pd (3.06%) Pt (0.86%) Rb (0.26%) Re (0.23%) Rh (1.14%) Ru (1.13%) S (5.29%) Sb (1.4%) Sc (1.53%) Se (7.34%) Si (1.33%) Sn (1.7%) Sr (1.23%) Ta (1.37%) Tc (0.4%) Te (2.3%) Ti (2.54%) Tl (0.54%) V (1.5%) W (0.41%) Y (1.16%) Zn (1.23%) Zr (2.84%) |
| Number of Property Objects | 999,944 |
| Number of Configurations | 999,944 |
| Number of Atoms | 84,604,635 |
| Links |
https://fair-chem.github.io/core/datasets/oc20.html https://doi.org/10.1021/acscatal.0c04525 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Property Objects | Too many to display |
| ColabFit ID | DS_889euoe7akyy_0 |
| Files | colabfitspec.json |
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