10.60732/85590078

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CGM-MLP_natcomm2023_screening_graphite_train Dataset

Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao Li,
40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. 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.

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