Dataset
CGM-MLP_natcomm2023_Cu-C-O
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| Name | CGM-MLP_natcomm2023_Cu-C-O |
|---|---|
| Extended ID | CGM-MLP_natcomm2023_Cu-C-O__Zhang-Yi-Lai-Peng-Li__DS_xho213jy5pf9_0 |
| Description | Training simulations from CGM-MLP_natcomm2023 of carbon on an oxygen-contaminated Cu surface. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces. |
| Authors |
Di Zhang Peiyun Yi Xinmin Lai Linfa Peng Hao Li |
| DOI |
10.60732/215303a5
https://commons.datacite.org/doi.org/10.60732/215303a5 https://doi.datacite.org/dois/10.60732%2F215303a5 https://doi.org/10.60732/215303a5 Cite as: Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. "CGM-MLP natcomm2023 Cu-C-O." ColabFit, 2024. https://doi.org/10.60732/215303a5. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (12.19%) Cu (85.15%) O (2.66%) |
| Number of Configurations | 1,717 |
| Number of Atoms | 387,151 |
| 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_xho213jy5pf9_0 |
| Files | colabfitspec.json |
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