Replication Data for: "Machine-learnt potential highlights melting and freezing of aluminium nanoparticles"

This dataset contains the files that were obtained and used in the process of writing the paper "Machine-learnt potential highlights melting and freezing of aluminium nanoparticles", as well as input files that can be used to replicate the procedure implemented. 1. The parameters that comprise the Al-BFF 2 potential used for cMD simulations reported in the paper; 2. The dataset of ab initio calculations on which Al-BFF 2 was trained and validated; 3. Examples of input files used to obtain the data; 4. The classical Molecular Dynamics trajectories obtained using Al-BFF 2.

本数据集包含撰写论文《机器学习势函数揭示铝纳米颗粒的熔融与冻结过程（Machine-learnt potential highlights melting and freezing of aluminium nanoparticles）》过程中获取并使用的相关文件，以及可用于复现该论文所实施研究流程的输入文件，具体包括：1. 论文中报道的经典分子动力学（classical Molecular Dynamics, cMD）模拟所用Al-BFF 2势函数的参数集；2. 用于训练并验证Al-BFF 2势函数的从头算（ab initio）计算数据集；3. 用于获取上述数据的输入文件示例；4. 使用Al-BFF 2势函数得到的经典分子动力学轨迹文件。