colabfit/JARVIS_AGRA_O
Cite this dataset 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 This dataset has been curated and formatted for the ColabFit Exchange This dataset is also available on the ColabFit Exchange: https://materials.colabfit.org/id/DS_ikx8oaixaoz0_0 Visit the ColabFit Exchange to search additional datasets by author… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/JARVIS_AGRA_O.
<details><summary>Cite this dataset </summary>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</details>
This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DSikx8oaixaoz00
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
JARVIS AGRA O
Description
The JARVISAGRAO 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.
Dataset authors
Thomas A.A. Batchelor, Jack K. Pedersen, Simon H. Winther, Ivano E. Castelli, Karsten W. Jacobsen, Jan Rossmeisl
Publication
https://doi.org/10.1016/j.joule.2018.12.015
Original data link
https://figshare.com/ndownloader/files/41923284
License
CC-BY-4.0
Number of unique molecular configurations
1000
Number of atoms
17000
Elements included
Ir, O, Pd, Pt, Rh, Ru
Properties included
energy, adsorption energy <br> <hr>
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined). <br>