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.

本研究介绍了材料势能优化软件包（Potential Optimization Software for Materials，简称POSMat）。POSMat是一款功能强大的工具，可用于优化经典经验型原子间势，以应用于原子尺度模拟场景，其中分子动力学模拟是应用最为广泛的原子尺度模拟手段。本文对该软件所支持的经验形式化方法与可优化目标属性进行了说明。POSMat集成了多种工具，涵盖可辅助优化流程的各类方案与策略。此外，本文还提供了软件的输入输出示例，以及一个拟合氧化镁（MgO）Buckingham势（Buckingham potential）的实例，该实例展示了目标属性如何影响所开发原子间势的最终结果。针对将POSMat扩展至其他原子间势描述形式与优化算法的相关方法及配套工具，本文也进行了阐述。