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
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 None
https://commons.datacite.org/doi.org/None
https://doi.datacite.org/dois/None
https://doi.org/None

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/None.
For other citation formats, see the DataCite Fabrica page for this dataset.
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%)
Number of Configurations 2,000,000
Number of Atoms 146,496,199
Links https://fair-chem.github.io/core/datasets/oc20.html
https://doi.org/10.1021/acscatal.0c04525
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_7qi6dh0ig7sd_0
Files colabfitspec.json

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