Dataset

CGM-MLP_natcomm2023_GAP_20


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Name CGM-MLP_natcomm2023_GAP_20
Extended ID CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_0
Description Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. 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/b996b7e0
https://commons.datacite.org/doi.org/10.60732/b996b7e0
https://doi.datacite.org/dois/10.60732%2Fb996b7e0
https://doi.org/10.60732/b996b7e0

Cite as: Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. "CGM-MLP natcomm2023 GAP 20." ColabFit, 2024. https://doi.org/10.60732/b996b7e0.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (99.97%)
Cu (0.03%)
Number of Configurations 6,178
Number of Atoms 400,485
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_qslbmhe4bcgg_0
Files colabfitspec.json

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