Dataset
CGM-MLP_natcomm2023_Ti-C_deposition
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| Name | CGM-MLP_natcomm2023_Ti-C_deposition |
|---|---|
| Extended ID | CGM-MLP_natcomm2023_Ti-C_deposition__Zhang-Yi-Lai-Peng-Li__DS_8frq3jczb0dt_0 |
| Description | Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Ti 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 |
10.60732/4e8857ac
https://commons.datacite.org/doi.org/10.60732/4e8857ac https://doi.datacite.org/dois/10.60732%2F4e8857ac https://doi.org/10.60732/4e8857ac Cite as: Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. "CGM-MLP natcomm2023 Ti-C deposition." ColabFit, 2024. https://doi.org/10.60732/4e8857ac. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (27.4%) Ti (72.6%) |
| Number of Configurations | 1,309 |
| Number of Atoms | 259,636 |
| 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_8frq3jczb0dt_0 |
| Files | colabfitspec.json |
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