Dataset
JARVIS_AGRA_O
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| Name | JARVIS_AGRA_O |
|---|---|
| Extended ID | JARVIS_AGRA_O__Batchelor-Pedersen-Winther-Castelli-Jacobsen-Rossmeisl__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 |
| DOI |
10.60732/a3177807
https://commons.datacite.org/doi.org/10.60732/a3177807 https://doi.datacite.org/dois/10.60732%2Fa3177807 https://doi.org/10.60732/a3177807 Cite as: Batchelor, T. A., Pedersen, J. K., Winther, S. H., Castelli, I. E., Jacobsen, K. W., and Rossmeisl, J. "JARVIS AGRA O." ColabFit, 2023. https://doi.org/10.60732/a3177807. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
adsorption_energy atomic_forces cauchy_stress energy |
| Elements |
Ir (18.95%) O (5.88%) Pd (18.66%) Pt (18.54%) Rh (19.36%) Ru (18.6%) |
| Number of Configurations | 1,000 |
| Number of Atoms | 17,000 |
| 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_ikx8oaixaoz0_0 |
| Files | colabfitspec.json |
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