Dataset

OC20_S2EF_val_id


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Name :
OC20_S2EF_val_id
Extended ID :
OC20_S2EF_val_id__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_wv9zv6egp9vk_0
ColabFit ID :
DS_wv9zv6egp9vk_0
Files :
colabfitspec.json
Description :
OC20_S2EF_val_id is the ~1-million structure in-domain validation set of the OC20 Structure to Energy and Forces (S2EF) dataset. 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/eaea5062 https://commons.datacite.org/doi.org/10.60732/eaea5062 https://doi.datacite.org/dois/10.60732%2Feaea5062 https://doi.org/10.60732/eaea5062 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 id." ColabFit, 2024. https://doi.org/10.60732/eaea5062.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
999,866
Num. Atoms :
73,147,343
Downloads :
123
Calculated Property Types :
adsorption_energy atomic_forces energy
Elements :
Ag (1.48%) Al (3.37%) As (2.2%) Au (1.66%) B (0.02%) Bi (1.01%) C (2.38%) Ca (2.26%) Cd (0.89%) Cl (2.34%) Co (1.1%) Cr (1.01%) Cs (0.5%) Cu (1.85%) Fe (0.9%) Ga (2.85%) Ge (1.84%) H (5.75%) Hf (2.21%) Hg (1.05%) In (1.97%) Ir (1.01%) K (1.46%) Mn (0.83%) Mo (1.19%) N (2.36%) Na (2.04%) Nb (1.42%) Ni (1.98%) O (1.44%) Os (0.49%) P (2.86%) Pb (1.06%) Pd (2.46%) Pt (1.96%) Rb (0.79%) Re (0.58%) Rh (1.65%) Ru (1.04%) S (6.01%) Sb (1.59%) Sc (1.4%) Se (3.81%) Si (2.99%) Sn (1.74%) Sr (1.26%) Ta (1.35%) Tc (0.53%) Te (3.08%) Ti (2.89%) Tl (0.93%) V (1.55%) W (0.63%) Y (1.5%) Zn (1.72%) Zr (1.77%)
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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