Name: CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train Extended ID: CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train__Zhang-Yi-Lai-Peng-Li__DS_6sjhg1f8fv5j_0 Description: 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. Authors: Di Zhang Peiyun Yi Xinmin Lai Linfa Peng Hao Li DOI: 10.60732/9f0e607d Calculated Property Types: atomic_forces cauchy_stress energy Elements: C (2.22%) Cu (97.78%) Methods: DFT-PBE+D3 Software: CP2K Number of Configurations: 588 Number of Atoms: 115,460 Publication Link: https://doi.org/10.1038/s41467-023-44525-z Data Source Link: https://github.com/sjtudizhang/CGM-MLP