ilustrado is a Python package that implements a highly-customisable massively-parallel genetic algorithm for ab initio crystal structure prediction (CSP), with a focus on mapping out compositional phase diagrams. The aim of ilustrado was to provide a method of extending CSP results generated with random structure searching (AIRSS) or extrapolating from known chemically-relevant systems (species-swapping/prototyping).

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  1. Matthew L. Evans; Andrew J. Morris: matador: a Python library for analysing, curating and performing high-throughput density-functional theory calculations (2020) not zbMATH