Dataset

CGM-MLP_natcomm2023_Cu-C-O_deposition


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Name CGM-MLP_natcomm2023_Cu-C-O_deposition
Extended ID CGM-MLP_natcomm2023_Cu-C-O_deposition__Zhang-Yi-Lai-Peng-Li__DS_xzo1tvni8bay_0
Description Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Cu surface. This appears similar to CGM-MLP_natcomm2023_CU-C_deposition, as there are no O atoms present in this set. 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/ae9380c5
https://commons.datacite.org/doi.org/10.60732/ae9380c5
https://doi.datacite.org/dois/10.60732%2Fae9380c5
https://doi.org/10.60732/ae9380c5

Cite as: Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. "CGM-MLP natcomm2023 Cu-C-O deposition." ColabFit, 2024. https://doi.org/10.60732/ae9380c5.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (11.0%)
Cu (89.0%)
Number of Configurations 1,694
Number of Atoms 326,328
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_xzo1tvni8bay_0
Files colabfitspec.json

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