Dataset

OC22-S2EF-Validation-out-of-domain


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Name OC22-S2EF-Validation-out-of-domain
Extended ID OC22-S2EF-Validation-out-of-domain__Tran-Lan-Shuaibi-Wood-Goyal-Das-Heras-Domingo-Kolluru-Rizvi-Shoghi-Sriram-Therrien-Abed-Voznyy-Sargent-Ulissi-Zitnick__DS_y8u933mhadjf_0
Description Out-of-domain validation configurations for the structure to total energy and forces (S2EF) task 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 10.60732/71142b0d
https://commons.datacite.org/doi.org/10.60732/71142b0d
https://doi.datacite.org/dois/10.60732%2F71142b0d
https://doi.org/10.60732/71142b0d

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-Validation-out-of-domain." ColabFit, 2023. https://doi.org/10.60732/71142b0d.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements
Au (0.55%)
Ba (0.19%)
Be (0.17%)
Bi (0.7%)
C (0.43%)
Ca (0.53%)
Cd (0.32%)
Ce (0.15%)
Co (0.87%)
Cr (0.55%)
Cs (0.88%)
Cu (0.0%)
Fe (1.53%)
Ga (1.43%)
Ge (0.73%)
H (0.86%)
Hf (0.14%)
Hg (0.75%)
In (0.08%)
Ir (0.64%)
K (2.31%)
Li (10.43%)
Lu (0.07%)
Mg (1.92%)
Mn (1.08%)
Mo (0.94%)
N (0.22%)
Na (0.44%)
Nb (0.66%)
Ni (2.13%)
O (56.9%)
Os (0.06%)
Pb (0.0%)
Pd (0.07%)
Pt (0.1%)
Rb (0.78%)
Re (0.07%)
Rh (0.3%)
Ru (0.53%)
Sb (1.03%)
Sc (1.89%)
Se (0.68%)
Si (0.59%)
Sn (0.46%)
Sr (0.37%)
Ta (0.29%)
Ti (1.75%)
Tl (0.52%)
V (0.49%)
W (0.13%)
Zn (0.76%)
Zr (0.51%)
Number of Configurations 457,249
Number of Atoms 36,937,329
Publication Link https://doi.org/10.1021/acscatal.2c05426
Data Source Link https://github.com/Open-Catalyst-Project/ocp/blob/main/DATASET.md#open-catalyst-2022-oc22
Other Links https://opencatalystproject.org/
Configuration Sets by Name
Configuration Sets by ID
ColabFit ID DS_y8u933mhadjf_0
Downloads 41
Files colabfitspec.json

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