Download Dataset XYZ file

Extended ID JARVIS_AGRA_O_BatchelorPedersenWintherCastelliJacobsenRossmeisl__DS_ikx8oaixaoz0_0
Description The JARVIS_AGRA_O 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
Elements Ir (18.95%)
O (5.88%)
Pd (18.66%)
Pt (18.54%)
Rh (19.36%)
Ru (18.6%)
Number of Data Objects 1,000
Number of Configurations 1,000
Number of Atoms 17,000
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_ikx8oaixaoz0_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.