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Extended ID JARVIS_AGRA_OH_BatchelorPedersenWintherCastelliJacobsenRossmeisl__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

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.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements H (5.56%)
O (5.56%)
Pd (17.45%)
Pt (17.69%)
Rh (18.59%)
Ru (17.02%)
Ir (18.15%)
Number of Data Objects 877
Number of Configurations 877
Number of Atoms 15,786
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_osavzsrz5mgf_0
Files colabfitspec.json

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