crystal-structure-prediction

There are 8 repositories under crystal-structure-prediction topic.

  • xtalopt/XtalOpt

    Official public repository for the XtalOpt crystallographic multi-objective evolutionary algorithm

    Language:C++4191323

  • Minoru938/CSPML

    Original implementation of CSPML

    Language:Jupyter Notebook23238

  • adaptive-intelligent-robotics/QD4CSP

    Application of MAP-Elites algorithm for crystal structure prediction

    Language:Python8101

  • ExeQuantCode/ARTEMIS

    Fortran code for generating and predicting interfaces between two crystals.

    Language:Fortran50280

  • polbeni/PyMCSP

    A Python and Machine Learning methods implementation for Crystal Structure Prediction and Diffraction Study

    Language:Python211

  • mwolinska/QD4CSP

    MSc research project on application of Quality-Diversity algorithms for crystal structure prediction

    Language:Python1100

  • echanj/EVCCPMRE

    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".

    Language:Python0100

  • tccdem/PNcsp

    Crystal structure prediction via similarity in the Mendeleev's Periodic Number representation

    Language:Python00