Dataset
JARVIS_AGRA_CO
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| Name | JARVIS_AGRA_CO |
|---|---|
| Extended ID | JARVIS_AGRA_CO__Chen-Gariepy-Chen-Yao-Anand-Liu-Feugmo-Tamblyn-Singh__DS_1ynp8v7d3er5_0 |
| 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. |
| Authors |
Zhi Wen Chen Zachary Gariepy Lixin Chen Xue Yao Abu Anand Szu-Jia Liu Conrard Giresse Tetsassi Feugmo Isaac Tamblyn Chandra Veer Singh |
| DOI |
10.60732/3e9ff0b1
https://commons.datacite.org/doi.org/10.60732/3e9ff0b1 https://doi.datacite.org/dois/10.60732%2F3e9ff0b1 https://doi.org/10.60732/3e9ff0b1 Cite as: 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. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
adsorption_energy atomic_forces cauchy_stress |
| Elements |
C (1.52%) Co (15.58%) Cu (22.33%) Fe (25.52%) Mo (13.68%) Ni (19.86%) O (1.52%) |
| Number of Configurations | 194 |
| Number of Atoms | 12,804 |
| Links |
https://figshare.com/ndownloader/files/41923284 https://doi.org/10.1021/acscatal.2c03675 https://github.com/Feugmo-Group/AGRA https://jarvis.nist.gov/ https://doi.org/10.1063/5.0140487 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_1ynp8v7d3er5_0 |
| Files | colabfitspec.json |
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