Dataset
CGM-MLP_natcomm2023_screening_deposited-carbon@Cu_test
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| Name | CGM-MLP_natcomm2023_screening_deposited-carbon@Cu_test |
|---|---|
| Extended ID | CGM-MLP_natcomm2023_screening_deposited-carbon@Cu_test__Zhang-Yi-Lai-Peng-Li__DS_5r9dvov8nq7c_0 |
| Description | 468 structures uniformly selected from the MD/tfMC simulation, excluding any structures that are part of 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 |
10.60732/8ad1a886
https://commons.datacite.org/doi.org/10.60732/8ad1a886 https://doi.datacite.org/dois/10.60732%2F8ad1a886 https://doi.org/10.60732/8ad1a886 Cite as: Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. "CGM-MLP natcomm2023 screening deposited-carbon@Cu test." ColabFit, 2024. https://doi.org/10.60732/8ad1a886. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (13.59%) Cu (86.41%) |
| Number of Configurations | 469 |
| Number of Atoms | 156,312 |
| 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_5r9dvov8nq7c_0 |
| Files | colabfitspec.json |
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