Dataset

CGM-MLP_natcomm2023_Cu-C_metal_surface



Download Dataset XYZ file

Name CGM-MLP_natcomm2023_Cu-C_metal_surface
Extended ID CGM-MLP_natcomm2023_Cu-C_metal_surface__Zhang-Yi-Lai-Peng-Li__DS_mo7q9ajg1lw8_0
Description Training simulations from CGM-MLP_natcomm2023 of carbon on a Cu metal 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 10.60732/76552006
https://commons.datacite.org/doi.org/10.60732/76552006
https://doi.datacite.org/dois/10.60732%2F76552006
https://doi.org/10.60732/76552006

Cite as: Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. "CGM-MLP natcomm2023 Cu-C metal surface." ColabFit, 2024. https://doi.org/10.60732/76552006.
For other citation formats, see the DataCite Fabrica page for this dataset.
Property Types atomic_forces
cauchy_stress
energy
Elements C (8.04%)
Cu (91.96%)
Number of Property Objects 520
Number of Configurations 520
Number of Atoms 122,294
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)
Property Objects
ColabFit ID DS_mo7q9ajg1lw8_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.