JARVIS -- ColabFit
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Datasets from JARVIS in ColabFit format • 33 items • Updated
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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 CO. ColabFit, 2023. https://doi.org/10.60732/3e9ff0b1
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 CO. ColabFit, 2023. https://doi.org/10.60732/3e9ff0b1This 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_1ynp8v7d3er5_0
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Dataset Name
JARVIS AGRA CO
Description
The JARVIS_AGRA_CO 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
194
Number of atoms
12804
Elements included
C, Co, Cu, Fe, 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. 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).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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