Dataset
CGM-MLP_natcomm2023_Cr-C_deposition
Download Dataset XYZ files Download Dataset Parquet files
| Name | CGM-MLP_natcomm2023_Cr-C_deposition |
|---|---|
| Extended ID | CGM-MLP_natcomm2023_Cr-C_deposition__Zhang-Yi-Lai-Peng-Li__DS_392q5d027yja_0 |
| Description | Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Cr 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/e25bae2e
https://commons.datacite.org/doi.org/10.60732/e25bae2e https://doi.datacite.org/dois/10.60732%2Fe25bae2e https://doi.org/10.60732/e25bae2e Cite as: Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. "CGM-MLP natcomm2023 Cr-C deposition." ColabFit, 2024. https://doi.org/10.60732/e25bae2e. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (23.48%) Cr (76.52%) |
| Number of Configurations | 1,192 |
| Number of Atoms | 298,114 |
| 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_392q5d027yja_0 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.