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.
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.