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.

本数据集包含从Cu(111)晶面平板模型的从头算分子动力学（AIMD）模拟中选取的588个结构，涵盖该晶面上的C1至C18碳团簇。本数据集是为探索衬底催化沉积法可控合成碳纳米材料而构建Cu-C相互作用主动学习数据集的过程中，用于测试筛选参数的数据集之一。该合并数据集包含Carbon_GAP_20数据集的结构，以及Cu(111)表面上碳团簇的额外构型。