Datasets:

colabfit
/

JARVIS_AGRA_COOH

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: JARVIS AGRA COOH

Cite this dataset
Chen, Z. W., Gariepy, Z., Chen, L., Yao, X., Anand, A., Liu, S., Feugmo, C. G. T., Tamblyn, I., and Singh, C. V. JARVIS AGRA COOH. ColabFit, 2023. https://doi.org/10.60732/692a415c

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_bggn2p6qw8zv_0

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Dataset Name

JARVIS AGRA COOH

Description

The JARVIS_AGRA_COOH dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains data from the CO2 reduction reaction (CO2RR) dataset from Chen 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. JARVIS is a set of tools and datasets built to meet current materials design challenges.

Dataset authors

Zhi Wen Chen, Zachary Gariepy, Lixin Chen, Xue Yao, Abu Anand, Szu-Jia Liu, Conrard Giresse Tetsassi Feugmo, Isaac Tamblyn, Chandra Veer Singh

Publication

https://doi.org/10.1021/acscatal.2c03675

Original data link

https://figshare.com/ndownloader/files/41923284

License

CC-BY-4.0

Number of unique molecular configurations

280

Number of atoms

19040

Elements included

C, Co, Cu, Fe, H, Mo, Ni, O

Properties included

adsorption energy

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).

Cite this dataset Chen, Z. W., Gariepy, Z., Chen, L., Yao, X., Anand, A., Liu, S., Feugmo, C. G. T., Tamblyn, I., and Singh, C. V. JARVIS AGRA COOH. ColabFit, 2023. https://doi.org/10.60732/692a415c