Dataset
JARVIS_AGRA_COOH
Download Dataset XYZ file
| Name | JARVIS_AGRA_COOH |
|---|---|
| Extended ID | JARVIS_AGRA_COOH_ChenGariepyChenYaoAnandLiuFeugmoTamblynSingh__DS_f6ahfjifyvww_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 |
| 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 Data Objects | 280 |
| Number of Configurations | 280 |
| Number of Atoms | 19,040 |
| Links |
https://github.com/Feugmo-Group/AGRA https://jarvis.nist.gov/ https://figshare.com/ndownloader/files/41923284 https://doi.org/10.1063/5.0140487 https://doi.org/10.1021/acscatal.2c03675 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| Data Objects | |
| ColabFit ID | DS_f6ahfjifyvww_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.