XtalOpt version 13: Multi-objective evolutionary search for novel functional materials

Version 13 of XtalOpt, an evolutionary algorithm for crystal structure prediction, is now available for download from the CPC program library or the XtalOpt website, https://xtalopt.github.io. In the new version of the XtalOpt code, a general platform for multi-objective global optimization is implemented. This functionality is designed to facilitate the search for (meta)stable phases of functional materials through minimization of the enthalpy of a crystalline system coupled with the simultaneous optimization of any desired properties that are specified by the user. The code is also able to perform a constrained search by filtering the parent pool of structures based on a user-specified feature, while optimizing multiple objectives. Here, we present the implementation and various technical details, and we provide a brief overview of additional improvements that have been introduced in the new version of XtalOpt.用于晶体结构预测的进化算法XtalOpt的第13版现已可从CPC程序库（Computer Physics Communications程序库）或XtalOpt官方网站https://xtalopt.github.io下载。该版本的XtalOpt代码中实现了面向多目标全局优化的通用平台。该功能通过最小化晶体系统的焓，并同步优化用户指定的任意目标属性，旨在助力功能材料（亚）稳相的搜寻工作。该代码还支持在开展多目标优化的同时，基于用户指定的特征对结构父代池进行筛选，从而实现约束搜索。本文详述了该实现方案与各类技术细节，并简要概述了XtalOpt新版本中引入的各项新增改进。