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Name CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_test
Extended ID CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_test_ZhangYiLaiPengLi__DS_gkumjkncy8ft_0
Description 192 structures were uniformly selected from the AIMD simulation, excluding any structures that are part of the training set. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition 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(111) surface.
Authors Di Zhang
Peiyun Yi
Xinmin Lai
Linfa Peng
Hao Li
DOI 10.60732/eb6e9ead

Cite as: Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. "CGM-MLP natcomm2023 screening carbon-cluster@Cu test." ColabFit, 2024.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (2.24%)
Cu (97.76%)
Number of Data Objects 193
Number of Configurations 193
Number of Atoms 38,004
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_gkumjkncy8ft_0
Files colabfitspec.json

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