Abstract
Methods, evolutionary and systematic search approaches, and applications of crystal structure prediction of closest-packed and framework materials are reviewed. Strategies include developing better cost functions, used to assess the quality of the candidate structures that are generated, and ways to reduce the set of candidate structures to be assessed. The crystallographic coordinates for new materials, available only as a powder sample, are often intractable from diffraction data alone. In recent years, steady progress has been made in the ability to solve previously unknown crystal structures of such compounds, the generation of known structures (inferring more confidence in such approaches) and the prediction of hypothetical yet-to-be-synthesised structures.
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Woodley, S.M. Prediction of Crystal Structures Using Evolutionary Algorithms and Related Techniques. In: Johnston, R.L. (eds) Applications of Evolutionary Computation in Chemistry. Structure and Bonding, vol 110. Springer, Berlin, Heidelberg. https://doi.org/10.1007/b13934
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DOI: https://doi.org/10.1007/b13934
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Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-40258-9
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