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Existing Genetic Algorithms for crystal structure and polymorph predictioncan suffer from stagnation during evolution, with a consequent loss ofefficiency and accuracy. An improved Genetic Algorithm (GA) is introducedherein which penalizes similar structures and so enhances structural diversityin the population at each generation. This is shown to improve the quality ofresults found for the theoretical prediction of simple model crystalstructures. In particular, this method is demonstrated to find three newzero--temperature phases of the Dzugutov potential that have not beenpreviously reported.

An Improved Real--Space Genetic Algorithm for Crystal Structure and Polymorph Prediction