Potential Optimization Software for Materials (POSMat)

The Potential Optimization Software for Materials package (POSMat) is presented. POSMat is a powerful tool for the optimization of classical empirical interatomic potentials for use in atomic scale simulations, of which molecular dynamics is the most ubiquitous. Descriptions of the empirical formalisms and targetable properties available are given. POSMat includes multiple tools, including schemes and strategies to aid in the optimization process. Samples of the inputs and outputs are given as well as an example for fitting an MgO Buckingham potential, which illustrates how the targeted properties can influence the results of a developed potential. Approaches and tools for the expansion of POSMat to other interatomic descriptions and optimization algorithms are described.本文介绍了材料势能优化软件包（Potential Optimization Software for Materials，简称POSMat）。该软件是一款用于优化经典经验原子间势能的强大工具，可应用于各类原子尺度模拟场景，其中分子动力学模拟是最为普遍的应用形式。本文对现有可用的经验形式化方法与可优化目标属性进行了详细说明。POSMat集成了多款工具，涵盖用于辅助势能优化全流程的各类方案与策略。本文不仅提供了软件的输入输出示例，还给出了一个拟合氧化镁巴克哈姆（Buckingham）势能的实操案例，该案例清晰阐明了目标属性如何对所开发势能的最终性能产生影响。本文还阐述了将POSMat拓展至其他原子间势能描述形式与优化算法的可行路径与配套工具。