Dataset

JARVIS_AGRA_OH



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Name JARVIS_AGRA_OH
Extended ID JARVIS_AGRA_OH__Batchelor-Pedersen-Winther-Castelli-Jacobsen-Rossmeisl__DS_osavzsrz5mgf_0
Description The JARVIS_AGRA_OH dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains data from the training set for the oxygen reduction reaction (ORR) dataset from Batchelor et al., as used in the automated graph representation algorithm (AGRA) training dataset: a collection of DFT training data for training a graph representation method to extract the local chemical environment of metallic surface adsorption sites. Bulk calculations were performed with k-point = 8 x 8 x 4. Training adsorption energies were calculated on slabs, k-point = 4 x 4 x 1, while testing energies used k-point = 3 x 3 x 1. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Authors Thomas A.A. Batchelor
Jack K. Pedersen
Simon H. Winther
Ivano E. Castelli
Karsten W. Jacobsen
Jan Rossmeisl
DOI 10.60732/4db2a2e7
https://commons.datacite.org/doi.org/10.60732/4db2a2e7
https://doi.datacite.org/dois/10.60732%2F4db2a2e7
https://doi.org/10.60732/4db2a2e7

Cite as: Batchelor, T. A., Pedersen, J. K., Winther, S. H., Castelli, I. E., Jacobsen, K. W., and Rossmeisl, J. "JARVIS AGRA OH." ColabFit, 2023. https://doi.org/10.60732/4db2a2e7.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types adsorption_energy
atomic_forces
cauchy_stress
energy
Elements H (5.56%)
Ir (18.15%)
O (5.56%)
Pd (17.45%)
Pt (17.69%)
Rh (18.59%)
Ru (17.02%)
Number of Configurations 877
Number of Atoms 15,786
Links https://figshare.com/ndownloader/files/41923284
https://doi.org/10.1016/j.joule.2018.12.015
https://github.com/Feugmo-Group/AGRA
https://jarvis.nist.gov/
https://doi.org/10.1063/5.0140487
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_osavzsrz5mgf_0
Files colabfitspec.json

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