Dataset

OC22-S2EF-Validation-in-domain

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Name :

OC22-S2EF-Validation-in-domain

Extended ID :

OC22-S2EF-Validation-in-domain__Tran-Lan-Shuaibi-Wood-Goyal-Das-Heras-Domingo-Kolluru-Rizvi-Shoghi-Sriram-Therrien-Abed-Voznyy-Sargent-Ulissi-Zitnick__DS_f25kywgtdhks_0

ColabFit ID :

DS_f25kywgtdhks_0

Files :

colabfitspec.json

Description :

In-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 :

10.60732/2e72b273 https://commons.datacite.org/doi.org/10.60732/2e72b273 https://doi.datacite.org/dois/10.60732%2F2e72b273 https://doi.org/10.60732/2e72b273 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-in-domain." ColabFit, 2023. https://doi.org/10.60732/2e72b273.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

405,444

Num. Atoms :

31,860,942

Downloads :

137

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

Ag (1.29%) Al (1.03%) As (0.14%) Au (0.69%) Ba (0.82%) Be (0.87%) Bi (1.21%) C (0.46%) Ca (0.68%) Cd (0.95%) Ce (0.21%) Co (0.77%) Cr (0.73%) Cs (1.09%) Cu (1.03%) Fe (0.69%) Ga (1.01%) Ge (0.71%) H (0.78%) Hf (0.65%) Hg (0.87%) In (0.2%) Ir (0.4%) K (1.0%) Li (1.11%) Lu (0.78%) Mg (1.25%) Mn (0.89%) Mo (0.7%) N (0.28%) Na (1.05%) Nb (0.93%) Ni (0.63%) O (57.56%) Os (0.19%) Pb (0.24%) Pd (0.73%) Pt (0.58%) Rb (1.39%) Re (0.65%) Rh (0.6%) Ru (0.61%) Sb (0.96%) Sc (0.79%) Se (0.93%) Si (0.77%) Sn (0.58%) Sr (0.74%) Ta (0.62%) Te (0.24%) Ti (0.87%) Tl (1.1%) V (0.91%) W (0.6%) Y (0.79%) Zn (0.88%) Zr (0.8%)

Methods :

DFT-PBE+U

Software :

VASP

Publication Link :

https://doi.org/10.1021/acscatal.2c05426

Data Source Link :

https://fair-chem.github.io/catalysts/datasets/oc22.html