CGM-MLP natcomm2023 screening carbon-cluster@Cu train

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.

本数据集由Cu(111)基板上C1-C18簇结构组成，共计588个结构，源自于Cu(111)片状结构的AIMD模拟。该数据集是构建用于研究Cu-C相互作用并探索基底催化沉积作为可控合成碳纳米材料手段的主动学习数据集过程中，筛选参数测试所用的数据集之一。合并后的数据集涵盖了Carbon_GAP_20数据集的结构，以及Cu(111)表面碳簇的额外配置。