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
ColabFit ID :
DS_71806e6y8u2m_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 :
10.60732/0947596b https://commons.datacite.org/doi.org/10.60732/0947596b https://doi.datacite.org/dois/10.60732%2F0947596b https://doi.org/10.60732/0947596b 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/10.60732/0947596b.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
4,883,196
Num. Atoms :
390,308,139
Downloads :
293
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%)
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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