Name: OC22-S2EF-Validation-out-of-domain
License: CC-BY-4.0

Dataset

OC22-S2EF-Validation-out-of-domain

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Download Dataset Parquet Files 1.7 GB

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Species content of dataset

Name :

OC22-S2EF-Validation-out-of-domain

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

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.

DOI :

https://doi.org/10.60732/71142b0d https://commons.datacite.org/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.

ColabFit ID :

DS_y8u933mhadjf_0

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

Date Added :

2023-03-16

License :

CC-BY-4.0

Downloads :

Num. Configurations :

457,249

Num. Atoms :

36,937,329

Calculated Property Types :

atomic_forces 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%)

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

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