Dataset

OC20_IS2RES_val_ood_both


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Name :
OC20_IS2RES_val_ood_both
Extended ID :
OC20_IS2RES_val_ood_both__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_u9jm7oxyusjc_0
ColabFit ID :
DS_u9jm7oxyusjc_0
Files :
colabfitspec.json
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 :
10.60732/b8c9473b https://commons.datacite.org/doi.org/10.60732/b8c9473b https://doi.datacite.org/dois/10.60732%2Fb8c9473b https://doi.org/10.60732/b8c9473b 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 both." ColabFit, 2024. https://doi.org/10.60732/b8c9473b.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
3,665,193
Num. Atoms :
308,297,930
Downloads :
256
Calculated Property Types :
adsorption_energy atomic_forces energy
Elements :
Ag (1.1%) Al (2.73%) As (2.04%) Au (1.97%) Bi (0.48%) C (1.4%) Ca (1.78%) Cd (0.82%) Cl (0.75%) Co (2.06%) Cr (2.2%) Cs (0.32%) Cu (2.17%) Fe (3.58%) Ga (3.46%) Ge (3.53%) H (3.0%) Hf (1.17%) Hg (0.45%) In (1.36%) Ir (1.51%) K (0.8%) Mn (1.85%) Mo (1.95%) N (3.76%) Na (0.55%) Nb (1.94%) Ni (5.4%) O (0.89%) Os (0.43%) P (2.8%) Pb (0.57%) Pd (3.67%) Pt (1.01%) Rb (0.11%) Re (0.29%) Rh (1.33%) Ru (1.62%) S (3.83%) Sb (1.47%) Sc (1.69%) Se (5.4%) Si (1.41%) Sn (1.68%) Sr (1.24%) Ta (1.48%) Tc (0.57%) Te (1.62%) Ti (3.42%) Tl (0.46%) V (1.86%) W (0.46%) Y (1.34%) Zn (1.35%) Zr (3.86%)
Methods :
DFT-rPBE
Software :
VASP
Publication Link :
https://doi.org/10.1021/acscatal.0c04525
Data Source Link :
https://fair-chem.github.io/catalysts/datasets/oc20.html
Configuration Sets by Name :
Configuration Sets by ID :
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