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Name OC22-IS2RE-Train
Extended ID OC22-IS2RE-Train_TranLanShuaibiWoodGoyalDasHeras-DomingoKolluruRizviShoghiSriramTherrienAbedVoznyySargentUlissiZitnick__DS_3h39eqiv9urv_0
Description Training 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 10.60732/722bcab6

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-Train." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (0.4%)
O (57.14%)
Rh (0.39%)
Sb (1.3%)
Al (1.5%)
Mg (0.95%)
Pd (0.67%)
Se (0.87%)
Tl (0.8%)
Cu (1.26%)
H (0.88%)
W (0.97%)
Sc (0.56%)
Ag (1.48%)
Au (0.54%)
Cd (0.78%)
Bi (1.94%)
Si (0.83%)
Sr (1.17%)
Co (1.15%)
Ir (0.39%)
V (1.24%)
Li (1.76%)
N (0.27%)
Ni (0.65%)
Hf (0.52%)
Ti (1.03%)
Rb (1.13%)
Mn (1.01%)
Nb (0.72%)
Fe (0.72%)
Cr (0.89%)
Mo (0.74%)
Ba (1.21%)
Sn (0.74%)
Zn (0.93%)
Ca (0.92%)
Y (0.76%)
Pt (0.75%)
Cs (0.8%)
Re (0.25%)
Lu (0.47%)
Ta (0.74%)
Hg (0.62%)
K (1.18%)
Ge (0.63%)
Zr (0.76%)
Ga (0.79%)
Na (0.7%)
Ru (0.26%)
Be (0.35%)
Te (0.1%)
Ce (0.05%)
Os (0.14%)
As (0.09%)
Pb (0.06%)
In (0.04%)
Number of Data Objects 7,878,688
Number of Configurations 7,878,688
Number of Atoms 634,845,874
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_3h39eqiv9urv_0
Files colabfitspec.json

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