XtalOpt is a free and truly open source evolutionary algorithm designed for a priori crystal structure prediction.
Using objectives (properties) calculated by external codes, XtalOpt can perform multi-objective global optimization to find novel (meta)stable phases of functional materials.
XtalOpt is an open-source code, published under the "NEW" BSD License, designed to perform multi-objective evolutionary search for novel functional materials. Local optimizations can be performed using a variety of explicitly supported first-principles codes and classical force fields (e.g. VASP, Quantum-Espresso, Abinit, and GULP); while any desired total energy calculation tool (e.g., machine learning potentials) can be utilized through scripting.
XtalOpt is developed in Eva Zurek's group in University at Buffalo by (in alphabetical order):
With questions, bug reports, and collaboration proposals please contact Eva Zurek at ezurek-at-buffalo.edu.
MOES tab in the graphical user interface of XtalOpt version 13.
Setting the volume limits using the scaled volume option in the graphical user interface of XtalOpt version 13.
Example of a Hardness vs. Energy plot generated during a hardness search with XtalOpt.
Example of using Avogadro2 to render a crystal via RPC.
Options for the "mitosis" function found in the "Structure Limits" tab.