Dataset

OC22-IS2RE-Train


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Name :
OC22-IS2RE-Train
Extended ID :
OC22-IS2RE-Train__Tran-Lan-Shuaibi-Wood-Goyal-Das-Heras-Domingo-Kolluru-Rizvi-Shoghi-Sriram-Therrien-Abed-Voznyy-Sargent-Ulissi-Zitnick__DS_3h39eqiv9urv_0
ColabFit ID :
DS_3h39eqiv9urv_0
Files :
colabfitspec.json
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 https://commons.datacite.org/doi.org/10.60732/722bcab6 https://doi.datacite.org/dois/10.60732%2F722bcab6 https://doi.org/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. https://doi.org/10.60732/722bcab6.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
7,861,269
Num. Atoms :
633,950,726
Downloads :
5
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Ag (1.48%) Al (1.5%) As (0.09%) Au (0.54%) Ba (1.21%) Be (0.35%) Bi (1.94%) C (0.4%) Ca (0.92%) Cd (0.78%) Ce (0.05%) Co (1.15%) Cr (0.89%) Cs (0.8%) Cu (1.26%) Fe (0.72%) Ga (0.79%) Ge (0.63%) H (0.89%) Hf (0.52%) Hg (0.62%) In (0.04%) Ir (0.39%) K (1.18%) Li (1.76%) Lu (0.47%) Mg (0.95%) Mn (1.01%) Mo (0.74%) N (0.27%) Na (0.7%) Nb (0.72%) Ni (0.65%) O (57.14%) Os (0.14%) Pb (0.06%) Pd (0.67%) Pt (0.75%) Rb (1.13%) Re (0.25%) Rh (0.39%) Ru (0.26%) Sb (1.3%) Sc (0.56%) Se (0.87%) Si (0.83%) Sn (0.74%) Sr (1.17%) Ta (0.74%) Te (0.1%) Ti (1.03%) Tl (0.8%) V (1.24%) W (0.98%) Y (0.76%) Zn (0.93%) Zr (0.76%)
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
Other Links :
https://opencatalystproject.org/
Configuration Sets by Name :
Configuration Sets by ID :
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