Dataset

OC20_S2EF_val_ood_ads


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Name :
OC20_S2EF_val_ood_ads
Extended ID :
OC20_S2EF_val_ood_ads__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_cgdsc3gxoamu_0
ColabFit ID :
DS_cgdsc3gxoamu_0
Files :
colabfitspec.json
Description :
OC20_S2EF_val_ood_ads is the out-of-domain validation set of the OC20 Structure to Energy and Forces (S2EF) dataset featuring 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 :
10.60732/d820e77c https://commons.datacite.org/doi.org/10.60732/d820e77c https://doi.datacite.org/dois/10.60732%2Fd820e77c https://doi.org/10.60732/d820e77c 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 ads." ColabFit, 2024. https://doi.org/10.60732/d820e77c.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
999,838
Num. Atoms :
72,858,155
Downloads :
15
Calculated Property Types :
adsorption_energy atomic_forces energy
Elements :
Ag (1.59%) Al (3.52%) As (2.12%) Au (1.65%) B (0.04%) Bi (1.0%) C (1.89%) Ca (2.14%) Cd (0.9%) Cl (2.31%) Co (1.09%) Cr (0.88%) Cs (0.52%) Cu (1.81%) Fe (0.93%) Ga (2.87%) Ge (1.88%) H (5.76%) Hf (2.14%) Hg (0.99%) In (2.1%) Ir (1.04%) K (1.33%) Mn (0.92%) Mo (1.21%) N (2.68%) Na (2.02%) Nb (1.38%) Ni (2.0%) O (1.28%) Os (0.46%) P (2.8%) Pb (1.02%) Pd (2.47%) Pt (2.14%) Rb (0.8%) Re (0.58%) Rh (1.68%) Ru (0.96%) S (6.09%) Sb (1.52%) Sc (1.41%) Se (3.68%) Si (2.99%) Sn (1.83%) Sr (1.26%) Ta (1.37%) Tc (0.58%) Te (3.08%) Ti (3.02%) Tl (0.93%) V (1.56%) W (0.65%) Y (1.48%) Zn (1.84%) Zr (1.82%)
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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