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Name CGM-MLP_natcomm2023_Cu-C-O
Extended ID CGM-MLP_natcomm2023_Cu-C-O_ZhangYiLaiPengLi__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

Cite as: Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. "CGM-MLP natcomm2023 Cu-C-O." ColabFit, 2024.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (12.19%)
Cu (85.15%)
O (2.66%)
Number of Data Objects 1,717
Number of Configurations 1,717
Number of Atoms 387,151
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_xho213jy5pf9_0
Files colabfitspec.json

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