colabfit/JARVIS_AGRA_OH

Cite this dataset

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

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https://materials.colabfit.org/id/DS_osavzsrz5mgf_0

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Dataset Name

JARVIS AGRA OH

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.

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

877

Number of atoms

15786

Elements included

H, Ir, O, Pd, Pt, Rh, Ru

Properties included

energy, adsorption energy

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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. If cs/ 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).
  

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

• Parquet parsing: example code
• Dataset info schema
• Configuration schema
• Configuration set schema
• Configuration set to configuration mapping schema