Dataset

OC22-IS2RE-Validation-out-of-domain


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Name OC22-IS2RE-Validation-out-of-domain
Extended ID OC22-IS2RE-Validation-out-of-domain__Tran-Lan-Shuaibi-Wood-Goyal-Das-Heras-Domingo-Kolluru-Rizvi-Shoghi-Sriram-Therrien-Abed-Voznyy-Sargent-Ulissi-Zitnick__DS_ikbqbyd3dw25_0
Description Out-of-domain validation configurations for the initial structure to relaxed total energy (IS2RE) 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 10.60732/15fa94f2
https://commons.datacite.org/doi.org/10.60732/15fa94f2
https://doi.datacite.org/dois/10.60732%2F15fa94f2
https://doi.org/10.60732/15fa94f2

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-IS2RE-Validation-out-of-domain." ColabFit, 2023. https://doi.org/10.60732/15fa94f2.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Au (0.5%)
Ba (0.23%)
Be (0.05%)
Bi (0.71%)
C (0.41%)
Ca (0.46%)
Cd (0.34%)
Ce (0.11%)
Co (0.91%)
Cr (0.54%)
Cs (0.9%)
Cu (0.01%)
Fe (1.56%)
Ga (1.43%)
Ge (0.62%)
H (0.86%)
Hf (0.14%)
Hg (0.69%)
In (0.06%)
Ir (0.64%)
K (2.24%)
Li (10.21%)
Lu (0.06%)
Mg (1.83%)
Mn (1.28%)
Mo (0.96%)
N (0.22%)
Na (0.34%)
Nb (0.67%)
Ni (2.13%)
O (57.1%)
Os (0.05%)
Pb (0.01%)
Pd (0.07%)
Pt (0.11%)
Rb (0.71%)
Re (0.04%)
Rh (0.31%)
Ru (0.56%)
Sb (1.06%)
Sc (2.02%)
Se (0.73%)
Si (0.49%)
Sn (0.47%)
Sr (0.4%)
Ta (0.29%)
Ti (1.8%)
Tl (0.6%)
V (0.58%)
W (0.16%)
Zn (0.82%)
Zr (0.52%)
Number of Configurations 521,827
Number of Atoms 42,219,955
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_ikbqbyd3dw25_0
Files colabfitspec.json

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