mwolinska/qd4csp

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

QD4CSP: Quality Diversity for Crystal Structure Prediction

QD4CSP is the first of its kind implementation combining the strengths of Quality Diversity algorithms for inorganic crystal structure prediction.

This project is the result of the MSc Thesis project completed as part of the MSc Artificial Intelligence. It was supervised by Dr Antoine Cully, with expert materials science input provided by Professor Aron Walsh, Chair of Materials Design at the Department of Materials at Imperial College London.

Deprecation Notice

This repository is deprecated in favour of the implemntation used for the publication resulting from this work. You can access the code here.