Dataset

OC20_S2EF_train_200K


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Name :
OC20_S2EF_train_200K
Extended ID :
OC20_S2EF_train_200K__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_zdy2xz6y88nl_0
ColabFit ID :
DS_zdy2xz6y88nl_0
Files :
colabfitspec.json
Description :
OC20_S2EF_train_200K is the 200K training split of the OC20 Structure to Energy and Forces (S2EF) task.
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 :
10.60732/6ccdeb1d https://commons.datacite.org/doi.org/10.60732/6ccdeb1d https://doi.datacite.org/dois/10.60732%2F6ccdeb1d https://doi.org/10.60732/6ccdeb1d 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 200K." ColabFit, 2024. https://doi.org/10.60732/6ccdeb1d.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
200,000
Num. Atoms :
14,631,937
Downloads :
72
Calculated Property Types :
adsorption_energy atomic_forces energy
Elements :
Ag (1.57%) Al (3.41%) As (2.15%) Au (1.64%) B (0.03%) Bi (0.95%) C (2.36%) Ca (2.2%) Cd (0.89%) Cl (2.27%) Co (1.11%) Cr (0.89%) Cs (0.5%) Cu (1.84%) Fe (0.92%) Ga (2.81%) Ge (1.92%) H (5.59%) Hf (2.15%) Hg (1.02%) In (2.09%) Ir (1.0%) K (1.39%) Mn (0.92%) Mo (1.2%) N (2.38%) Na (1.93%) Nb (1.37%) Ni (1.97%) O (1.44%) Os (0.46%) P (2.85%) Pb (1.03%) Pd (2.55%) Pt (2.01%) Rb (0.81%) Re (0.56%) Rh (1.74%) Ru (1.03%) S (6.14%) Sb (1.61%) Sc (1.39%) Se (3.69%) Si (3.0%) Sn (1.84%) Sr (1.29%) Ta (1.38%) Tc (0.54%) Te (3.01%) Ti (2.99%) Tl (0.91%) V (1.5%) W (0.68%) Y (1.45%) 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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