Application of MAP-Elites algorithm for crystal structure prediction
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Feb 26, 2024 - Python
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crystal-structure-prediction
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A Python and Machine Learning methods implementation for Crystal Structure Prediction and Diffraction Study
crystallography computational-chemistry computational-physics materials-science crystal-structure-prediction
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Apr 1, 2025 - Python
MSc research project on application of Quality-Diversity algorithms for crystal structure prediction
artificial-intelligence evolutionary-algorithms quality-diversity map-elites materials-discovery crystal-structure-prediction
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Feb 23, 2024 - Python
Crystal structure prediction via similarity in the Mendeleev's Periodic Number representation
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Mar 26, 2025 - Python
Crystal Structure Design Software Based on Molecular/Ionic Configuration
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May 30, 2025 - Python
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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Nov 23, 2023 - Python
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