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
ColabFit ID :
DS_qslbmhe4bcgg_0
Files :
colabfitspec.json
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.
Num. Configurations :
6,178
Num. Atoms :
400,485
Downloads :
20
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (99.97%) Cu (0.03%)
Methods :
DFT-PBE+D3
Software :
CP2K
Publication Link :
https://doi.org/10.1038/s41467-023-44525-z
Data Source Link :
https://github.com/sjtudizhang/CGM-MLP
Configuration Sets by Name :
Configuration Sets by ID :
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