Dataset

OC20_S2EF_train_all




Species content of dataset



Name :
OC20_S2EF_train_all
ColabFit ID :
Description :
OC20_S2EF_train_all is the ~63 million structure full training 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/a9baab35 https://commons.datacite.org/doi.org/10.60732/a9baab35 https://doi.datacite.org/dois/10.60732%2Fa9baab35 https://doi.org/10.60732/a9baab35 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 all." ColabFit, 2024. https://doi.org/10.60732/a9baab35.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
133,934,018
Num. Atoms :
9,810,895,377
Downloads :
1
Calculated Property Types :
adsorption_energy atomic_forces energy
Elements :
Ag (1.56%) Al (3.44%) As (2.18%) Au (1.64%) B (0.04%) Bi (0.98%) C (2.33%) Ca (2.19%) Cd (0.9%) Cl (2.24%) Co (1.12%) Cr (0.91%) Cs (0.49%) Cu (1.81%) Fe (0.92%) Ga (2.81%) Ge (1.9%) H (5.58%) Hf (2.16%) Hg (1.03%) In (2.07%) Ir (1.02%) K (1.39%) Mn (0.92%) Mo (1.18%) N (2.39%) Na (1.97%) Nb (1.38%) Ni (1.95%) O (1.43%) Os (0.46%) P (2.85%) Pb (1.04%) Pd (2.52%) Pt (2.02%) Rb (0.82%) Re (0.58%) Rh (1.72%) Ru (1.03%) S (6.17%) Sb (1.57%) Sc (1.4%) Se (3.67%) Si (3.01%) Sn (1.83%) Sr (1.28%) Ta (1.36%) Tc (0.54%) Te (3.01%) Ti (2.99%) Tl (0.92%) V (1.54%) W (0.66%) Y (1.46%) Zn (1.84%) Zr (1.79%)
Methods :
DFT-rPBE
Software :
VASP
Configuration Sets by Name :
Configuration Sets by ID :

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