关键词: 分子动力学, 原子间作用势, 机器学习, 变形机制

Abstract: This study reviewed the history of several classical and machine learning (ML) potential functions and focused on the recent developments and applications of these potential functions in metal and covalent-bond materials. A comprehensive analysis of the advantages and disadvantages of ML and traditional potential functions was provided and a perspective on the development of more effective interatomic potentials was offered.

Key words: molecular dynamics (MD), interatomic potential, machine learning (ML); deformation mechanism