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_TranLanShuaibiWoodGoyalDasHeras-DomingoKolluruRizviShoghiSriramTherrienAbedVoznyySargentUlissiZitnick__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
Elements H (0.85%)
K (2.31%)
Mg (1.92%)
O (56.9%)
Ga (1.43%)
Ge (0.73%)
Bi (0.7%)
C (0.43%)
Nb (0.66%)
Li (10.44%)
Ni (2.13%)
Au (0.54%)
Ir (0.64%)
Ti (1.75%)
Pt (0.1%)
Tl (0.53%)
Rb (0.78%)
Hg (0.75%)
Sb (1.03%)
Ca (0.53%)
Re (0.07%)
Ba (0.19%)
Sc (1.89%)
Cr (0.55%)
Be (0.17%)
N (0.22%)
In (0.08%)
Ru (0.53%)
Hf (0.14%)
Mo (0.94%)
Fe (1.53%)
Sr (0.37%)
Cs (0.88%)
Sn (0.46%)
Cd (0.32%)
Co (0.87%)
Zr (0.51%)
Mn (1.08%)
Zn (0.76%)
Se (0.68%)
V (0.49%)
Ta (0.29%)
Pd (0.07%)
Ce (0.15%)
Na (0.44%)
Si (0.6%)
W (0.13%)
Lu (0.07%)
Rh (0.3%)
Os (0.06%)
Cu (0.0%)
Pb (0.0%)
Number of Data Objects 457,285
Number of Configurations 459,594
Number of Atoms 36,999,141
Links https://doi.org/10.1021/acscatal.2c05426
https://github.com/Open-Catalyst-Project/ocp/blob/main/DATASET.md#open-catalyst-2022-oc22
https://opencatalystproject.org/
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_y8u933mhadjf_0
Files colabfitspec.json

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