通过对几种经典和机器学习 (maching learning, ML) 势函数发展历史的回顾, 重点介绍了各类势函数在金属及共价键材料中的发展与应用等, 统筹分析了 ML 势函数与经典势函数的优缺点, 并对未来发展出更有效的原子间作用势的思路提出了展望.

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.