Name: OC22-S2EF-Train
License: CC-BY-4.0

Dataset

OC22-S2EF-Train

Download Original Data Files 9.4 GB

Download Dataset Parquet Files 32.3 GB

Download Dataset XYZ Files 24.0 GB

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Species content of dataset

Name :

OC22-S2EF-Train

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 :

Training configurations for the structure to total energy and forces task (S2EF) 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/10.60732/68160e50 https://commons.datacite.org/doi.org/10.60732/68160e50

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-Train." ColabFit, 2023. https://doi.org/10.60732/68160e50.

ColabFit ID :

DS_jgaid7espcoc_0

Extended ID :

OC22-S2EF-Train__Tran-Lan-Shuaibi-Wood-Goyal-Das-Heras-Domingo-Kolluru-Rizvi-Shoghi-Sriram-Therrien-Abed-Voznyy-Sargent-Ulissi-Zitnick__DS_jgaid7espcoc_0

Date Added :

2023-03-16

License :

CC-BY-4.0

Downloads :

111

Num. Configurations :

8,356,688

Num. Atoms :

668,033,119

Calculated Property Types :

atomic_forces energy

Elements :

Ag (1.43%) Al (1.47%) As (0.09%) Au (0.53%) Ba (1.21%) Be (0.42%) Bi (1.9%) C (0.43%) Ca (0.9%) Cd (0.76%) Ce (0.05%) Co (1.15%) Cr (0.89%) Cs (0.89%) Cu (1.27%) Fe (0.71%) Ga (0.77%) Ge (0.62%) H (0.88%) Hf (0.5%) Hg (0.63%) In (0.05%) Ir (0.39%) K (1.19%) Li (1.76%) Lu (0.47%) Mg (0.94%) Mn (1.0%) Mo (0.72%) N (0.29%) Na (0.81%) Nb (0.72%) Ni (0.64%) O (57.15%) Os (0.14%) Pb (0.07%) Pd (0.65%) Pt (0.73%) Rb (1.17%) Re (0.31%) Rh (0.37%) Ru (0.26%) Sb (1.3%) Sc (0.57%) Se (0.87%) Si (0.87%) Sn (0.72%) Sr (1.16%) Ta (0.72%) Te (0.1%) Ti (1.02%) Tl (0.78%) V (1.21%) W (0.94%) Y (0.74%) Zn (0.91%) Zr (0.74%)

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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