10.60732/9f0e607d

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CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train Dataset

Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao Li,
588 structures selected from the AIMD simulation of the Cu(111) slab, including both the C1-C18 clusters on the Cu(111) slab. 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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