Genetic algorithms prove useful to distil a complex quantum mechanical calculation of interatomic interactions down to its simplest mathematical expression. This makes it possible to predict the structure of new compounds from first principles.
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van de Walle, A. Genesis of crystal structures. Nature Mater 4, 362–363 (2005). https://doi.org/10.1038/nmat1378
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DOI: https://doi.org/10.1038/nmat1378
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