Estimating potential-dependent physicochemical properties at metal--electrolyte interfaces using machine learning interatomic potentials (Part 2)

This record is the second part of the dataset supporting our associated publication. It contains MACE molecular dynamics trajectories for electrolyte–Cu(111) interfaces. These simulations were used to analyze water structure, ion distributions, and interfacial properties. Related datasets for Au(111) and Rh(111) trajectories are available at DOI: 10.5281/zenodo.17754595 and DOI: 10.5281/zenodo.17757050. Additional methodological and scientific details are provided in the associated publication (https://doi.org/10.1021/acselectrochem.5c00540).本数据集为支撑本团队关联发表论文的第二部分内容，其中包含电解质-铜(111)界面的MACE分子动力学轨迹。上述模拟被用于分析水分子结构、离子分布及界面性质。针对金(111)与铑(111)界面的相关分子动力学轨迹数据集，可分别通过DOI：10.5281/zenodo.17754595与DOI：10.5281/zenodo.17757050获取。更多方法学与科学细节可参阅该关联发表论文（https://doi.org/10.1021/acselectrochem.5c00540）。