Dataset

OC22-S2EF-Train


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Name OC22-S2EF-Train
Extended ID OC22-S2EF-Train__Tran-Lan-Shuaibi-Wood-Goyal-Das-Heras-Domingo-Kolluru-Rizvi-Shoghi-Sriram-Therrien-Abed-Voznyy-Sargent-Ulissi-Zitnick__DS_jgaid7espcoc_0
Description Training configurations for the structure to total energy and forces task (S2EF) of OC22. Open Catalyst 2022 (OC22) is a database of training trajectories for predicting catalytic reactions on oxide surfaces meant to complement OC20, which did not contain oxide surfaces.
Authors Richard Tran
Janice Lan
Muhammed Shuaibi
Brandon M. Wood
Siddharth Goyal
Abhishek Das
Javier Heras-Domingo
Adeesh Kolluru
Ammar Rizvi
Nima Shoghi
Anuroop Sriram
Felix Therrien
Jehad Abed
Oleksandr Voznyy
Edward H. Sargent
Zachary Ulissi
C. Lawrence Zitnick
DOI 10.60732/68160e50
https://commons.datacite.org/doi.org/10.60732/68160e50
https://doi.datacite.org/dois/10.60732%2F68160e50
https://doi.org/10.60732/68160e50

Cite as: Tran, R., Lan, J., Shuaibi, M., Wood, B. M., Goyal, S., Das, A., Heras-Domingo, J., Kolluru, A., Rizvi, A., Shoghi, N., Sriram, A., Therrien, F., Abed, J., Voznyy, O., Sargent, E. H., Ulissi, Z., and Zitnick, C. L. "OC22-S2EF-Train." ColabFit, 2023. https://doi.org/10.60732/68160e50.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Ag (1.43%)
Al (1.47%)
As (0.09%)
Au (0.53%)
Ba (1.21%)
Be (0.42%)
Bi (1.9%)
C (0.42%)
Ca (0.9%)
Cd (0.76%)
Ce (0.05%)
Co (1.16%)
Cr (0.89%)
Cs (0.9%)
Cu (1.27%)
Fe (0.71%)
Ga (0.77%)
Ge (0.62%)
H (0.88%)
Hf (0.5%)
Hg (0.63%)
In (0.05%)
Ir (0.39%)
K (1.19%)
Li (1.76%)
Lu (0.47%)
Mg (0.94%)
Mn (1.0%)
Mo (0.72%)
N (0.29%)
Na (0.81%)
Nb (0.71%)
Ni (0.64%)
O (57.15%)
Os (0.13%)
Pb (0.07%)
Pd (0.65%)
Pt (0.73%)
Rb (1.17%)
Re (0.31%)
Rh (0.37%)
Ru (0.26%)
Sb (1.3%)
Sc (0.57%)
Se (0.86%)
Si (0.88%)
Sn (0.72%)
Sr (1.16%)
Ta (0.72%)
Te (0.1%)
Ti (1.02%)
Tl (0.78%)
V (1.21%)
W (0.94%)
Y (0.74%)
Zn (0.91%)
Zr (0.74%)
Number of Configurations 8,389,365
Number of Atoms 669,615,870
Links https://github.com/Open-Catalyst-Project/ocp/blob/main/DATASET.md#open-catalyst-2022-oc22
https://doi.org/10.1021/acscatal.2c05426
https://opencatalystproject.org/
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_jgaid7espcoc_0
Files colabfitspec.json

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