Official public repository for the XtalOpt crystallographic multi-objective variable-composition evolutionary algorithm
Original implementation of CSPML
Genarris is a random molecular crystal structure generator.
Application of MAP-Elites algorithm for crystal structure prediction
Fortran code for generating and predicting interfaces between two crystals.
A Python and Machine Learning methods implementation for Crystal Structure Prediction and Diffraction Study
MSc research project on application of Quality-Diversity algorithms for crystal structure prediction
Crystal structure prediction via similarity in the Mendeleev's Periodic Number representation
Crystal Structure Design Software Based on Molecular/Ionic Configuration
EVCCPMRE is a python based wrapper program to perform replica exchange MC for Crystal Structure Prediction using a modified version of the fortran program UPACK. EVCCP stands for "Extended Variables Coupled to Crystal Polymorphs".
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