XtalOpt Version 13: Multi-Objective Evolutionary Search for Novel Functional Materials

TL;DR

XtalOpt Version 13 introduces a multi-objective evolutionary algorithm platform for crystal structure prediction, enabling simultaneous optimization of stability and functional properties of materials with user-defined constraints.

Contribution

The paper presents the implementation of a flexible multi-objective optimization framework within XtalOpt for crystal structure prediction, including constrained searches and property optimization.

Findings

Enhanced ability to find (meta)stable phases of materials.

Supports simultaneous optimization of multiple properties.

Includes filtering based on user-defined features.

Abstract

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.