Improving Crystal Structure Prediction in Multicomponent Solids

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To identify potential polymorphs, CSP methods search the crystal energy landscape to identify minima in the lattice energy (often used as a proxy for free energy) by optimising the variables which describe molecular conformation and unit cell geometry. For this search to be reliable, it requires that accurate energy models be used to describe the crystal, and that the crystal structure landscape be extensively searched, since it is often the case that polymorph structures are unknown a priori. The desire for reliability is thus at odds with the need to keep the problem tractable within reasonable computational times. To further advance CSP methods, there are two broad areas which should be explored: (1) Refining the energy models used to describe crystals; (2) Improving the efficiency of the search algorithms. Certainly, these two areas are not independent and must be studied in tandem.