Name: CGM-MLP_natcomm2023_screening_amorphous_carbon_test Extended ID: CGM-MLP_natcomm2023_screening_amorphous_carbon_test__Zhang-Yi-Lai-Peng-Li__DS_wt0m3lxcdy52_0 Description: 493 structures available from the GAP-20 database, excluding any structures present in 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: 10.60732/3e23c305 Calculated Property Types: atomic_forces cauchy_stress energy Elements: C (100.0%) Methods: DFT-PBE+D3 Software: CP2K Number of Configurations: 494 Number of Atoms: 32,279 Publication Link: https://doi.org/10.1038/s41467-023-44525-z Data Source Link: https://github.com/sjtudizhang/CGM-MLP