XtalOpt Version r12: An open-source evolutionary algorithm for crystal structure prediction

Published: 20 December 2018| Version 3 | DOI: 10.17632/jt5pvnnm39.3


Version 12 of XtalOpt, an evolutionary algorithm for crystal structure prediction, is now available for download from the CPC program library or the XtalOpt website, http://xtalopt.github.io. The new version includes: a method for calculating hardness using a machine learning algorithm within AFLOW-ML (Automatic FLOW for Materials Discovery — Machine Learning), the ability to predict hard materials, a generic optimizer (which allows the user to employ many optimizers that were previously not supported), and the ability to generate simulated XRD (X-ray diffraction) patterns.



Computational Physics, Genetic Algorithm, Crystal Structure