colabfit/CGM-MLP_natcomm2023_screening_deposited-carbon_Cu_test

CGM-MLP natcomm2023筛选沉积碳Cu测试数据集包含468个结构，这些结构从MD/tfMC模拟中均匀选取，并排除了训练集中的任何结构。该数据集用于测试生成Cu-C相互作用活性学习数据集过程中的筛选参数，该数据集用于探索催化沉积作为可控合成碳纳米材料的一种手段。数据集还包括来自Carbon_GAP_20数据集的结构以及铜(111)表面上的额外碳簇配置。数据集列中还包括以"dataset_"为前缀的额外详细信息。

The CGM-MLP natcomm2023 screening deposited-carbon Cu test dataset contains 468 structures uniformly selected from the MD/tfMC simulation, excluding any structures that are part of the training set. This dataset was used for testing screening parameters during the process of producing an active learning dataset for Cu-C interactions, which aims to explore substrate-catalyzed deposition as a method for the controllable synthesis of carbon nanomaterials. The dataset also includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. Additional details are included in the dataset columns prefixed with "dataset_".