Dataset
OC20_IS2RES_val_ood_ads
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Name | OC20_IS2RES_val_ood_ads |
---|---|
Extended ID | OC20_IS2RES_val_ood_ads__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_71806e6y8u2m_0 |
Description | OC20_IS2RES_ood_ads is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks with unseen adsorbates. 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 IS2RES val ood ads." ColabFit, 2024. https://doi.org/None. For other citation formats, see the DataCite Fabrica page for this dataset. |
Calculated Property Types |
adsorption_energy atomic_forces energy |
Elements |
Ag (1.43%) Al (3.59%) As (2.13%) Au (1.55%) B (0.03%) Bi (0.87%) C (1.78%) Ca (2.05%) Cd (0.7%) Cl (2.05%) Co (1.38%) Cr (0.99%) Cs (0.41%) Cu (1.8%) Fe (1.13%) Ga (2.62%) Ge (1.99%) H (4.88%) Hf (2.2%) Hg (0.68%) In (1.68%) Ir (1.28%) K (1.05%) Mn (1.1%) Mo (1.46%) N (2.82%) Na (1.29%) Nb (1.7%) Ni (2.5%) O (1.11%) Os (0.53%) P (3.02%) Pb (0.8%) Pd (2.84%) Pt (2.24%) Rb (0.6%) Re (0.52%) Rh (1.95%) Ru (1.13%) S (6.09%) Sb (1.41%) Sc (1.65%) Se (3.68%) Si (3.16%) Sn (1.65%) Sr (1.18%) Ta (1.64%) Tc (0.63%) Te (2.57%) Ti (3.46%) Tl (0.7%) V (1.8%) W (0.83%) Y (1.44%) Zn (2.06%) Zr (2.18%) |
Number of Configurations | 4,883,196 |
Number of Atoms | 390,308,139 |
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) |
Calculated Properties | |
ColabFit ID | DS_71806e6y8u2m_0 |
Files | colabfitspec.json |
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