Dataset

OC20_S2EF_train_2M


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Name :
OC20_S2EF_train_2M
Extended ID :
OC20_S2EF_train_2M__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_7qi6dh0ig7sd_0
ColabFit ID :
DS_7qi6dh0ig7sd_0
Files :
colabfitspec.json
Description :
OC20_S2EF_train_2M is the 2 million structure training subset of the OC20 Structure to Energy and Forces dataset. Features include potential energy, free energy and atomic forces. Data from the OC20 mappings file, including adsorbate id, materials project bulk id, miller index, shift and others.
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 :
10.60732/672cc613 https://commons.datacite.org/doi.org/10.60732/672cc613 https://doi.datacite.org/dois/10.60732%2F672cc613 https://doi.org/10.60732/672cc613 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 train 2M." ColabFit, 2024. https://doi.org/10.60732/672cc613.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
2,000,000
Num. Atoms :
146,496,199
Downloads :
277
Calculated Property Types :
adsorption_energy atomic_forces energy
Elements :
Ag (1.57%) Al (3.44%) As (2.18%) Au (1.64%) B (0.04%) Bi (0.98%) C (2.32%) Ca (2.18%) Cd (0.9%) Cl (2.24%) Co (1.11%) Cr (0.91%) Cs (0.49%) Cu (1.81%) Fe (0.93%) Ga (2.81%) Ge (1.9%) H (5.56%) Hf (2.17%) Hg (1.02%) In (2.08%) Ir (1.01%) K (1.39%) Mn (0.92%) Mo (1.19%) N (2.39%) Na (1.95%) Nb (1.37%) Ni (1.95%) O (1.43%) Os (0.46%) P (2.85%) Pb (1.05%) Pd (2.53%) Pt (2.02%) Rb (0.82%) Re (0.57%) Rh (1.72%) Ru (1.03%) S (6.16%) Sb (1.58%) Sc (1.4%) Se (3.68%) Si (3.01%) Sn (1.83%) Sr (1.29%) Ta (1.36%) Tc (0.54%) Te (3.01%) Ti (3.0%) Tl (0.91%) V (1.53%) W (0.66%) Y (1.46%) Zn (1.85%) Zr (1.79%)
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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