Dataset
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_test
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| Name | CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_test |
|---|---|
| Extended ID | CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_test__Zhang-Yi-Lai-Peng-Li__DS_gkumjkncy8ft_0 |
| Description | 192 structures were uniformly selected from the AIMD 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/eb6e9ead
https://commons.datacite.org/doi.org/10.60732/eb6e9ead https://doi.datacite.org/dois/10.60732%2Feb6e9ead https://doi.org/10.60732/eb6e9ead Cite as: Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. "CGM-MLP natcomm2023 screening carbon-cluster@Cu test." ColabFit, 2024. https://doi.org/10.60732/eb6e9ead. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (2.24%) Cu (97.76%) |
| Number of Configurations | 193 |
| Number of Atoms | 38,004 |
| 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_gkumjkncy8ft_0 |
| Files | colabfitspec.json |
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