Datasetpublic

colabfit/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 Visit the ColabFit Exchange to search additional datasets by… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/JARVIS_AGRA_COOH.

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Dataset Card

<details><summary>Cite this dataset </summary>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</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/DSbggn2p6qw8zv0

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

https://materials.colabfit.org <br><hr>

Dataset Name

JARVIS AGRA COOH

Description

The JARVISAGRACOOH 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 <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. 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). <br>