Dataset
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train
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| Name | CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train |
|---|---|
| Extended ID | CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train__Zhang-Yi-Lai-Peng-Li__DS_6sjhg1f8fv5j_0 |
| Description | 588 structures selected from the AIMD simulation of the Cu(111) slab, including both the C1-C18 clusters on the Cu(111) slab. 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 |
10.60732/9f0e607d
https://commons.datacite.org/doi.org/10.60732/9f0e607d https://doi.datacite.org/dois/10.60732%2F9f0e607d https://doi.org/10.60732/9f0e607d Cite as: Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. "CGM-MLP natcomm2023 screening carbon-cluster@Cu train." ColabFit, 2024. https://doi.org/10.60732/9f0e607d. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (2.22%) Cu (97.78%) |
| Number of Configurations | 588 |
| Number of Atoms | 115,460 |
| 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_6sjhg1f8fv5j_0 |
| Files | colabfitspec.json |
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