Dataset

OC20_S2EF_val_ood_both


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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
ColabFit ID :
DS_889euoe7akyy_0
Files :
colabfitspec.json
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 :
10.60732/f8398b5c https://commons.datacite.org/doi.org/10.60732/f8398b5c https://doi.datacite.org/dois/10.60732%2Ff8398b5c https://doi.org/10.60732/f8398b5c 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/10.60732/f8398b5c.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
999,944
Num. Atoms :
84,604,635
Downloads :
7
Calculated Property Types :
adsorption_energy 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%)
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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