Dataset
JARVIS_AGRA_COOH
Download Dataset XYZ files Download Dataset Parquet files
| Name | JARVIS_AGRA_COOH |
|---|---|
| Extended ID | JARVIS_AGRA_COOH__Chen-Gariepy-Chen-Yao-Anand-Liu-Feugmo-Tamblyn-Singh__DS_bggn2p6qw8zv_0 |
| 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. |
| 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 |
10.60732/692a415c
https://commons.datacite.org/doi.org/10.60732/692a415c https://doi.datacite.org/dois/10.60732%2F692a415c https://doi.org/10.60732/692a415c 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 COOH." ColabFit, 2023. https://doi.org/10.60732/692a415c. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
adsorption_energy atomic_forces cauchy_stress |
| Elements |
C (1.47%) Co (20.02%) Cu (16.31%) Fe (21.51%) H (1.47%) Mo (19.44%) Ni (16.84%) O (2.94%) |
| Number of Configurations | 280 |
| Number of Atoms | 19,040 |
| 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_bggn2p6qw8zv_0 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.