Dataset
CGM-MLP_natcomm2023_screening_amorphous_carbon_test
Download Dataset XYZ files Download Dataset Parquet files
| Name | CGM-MLP_natcomm2023_screening_amorphous_carbon_test |
|---|---|
| Extended ID | CGM-MLP_natcomm2023_screening_amorphous_carbon_test__Zhang-Yi-Lai-Peng-Li__DS_wt0m3lxcdy52_0 |
| Description | 493 structures available from the GAP-20 database, excluding any structures present in the training set. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. |
| Authors |
Di Zhang Peiyun Yi Xinmin Lai Linfa Peng Hao Li |
| DOI |
10.60732/3e23c305
https://commons.datacite.org/doi.org/10.60732/3e23c305 https://doi.datacite.org/dois/10.60732%2F3e23c305 https://doi.org/10.60732/3e23c305 Cite as: Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. "CGM-MLP natcomm2023 screening amorphous carbon test." ColabFit, 2024. https://doi.org/10.60732/3e23c305. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (100.0%) |
| Number of Configurations | 494 |
| Number of Atoms | 32,279 |
| Links |
https://github.com/sjtudizhang/CGM-MLP https://doi.org/10.1038/s41467-023-44525-z |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_wt0m3lxcdy52_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.