We exploit the possible link between structural surface roughness and difficulty of crystallisation. Polymorphs with smooth surfaces may nucleate and crystallise more readily than polymorphs with rough surfaces. The concept is applied to crystal structure prediction landscapes and reveals a promising complementary way of ranking putative crystal structures.
Keywords: computational chemistry; crystal structure prediction; crystallization; polymorphism; surface rugosity.
© 2020 The Authors. Published by Wiley-VCH GmbH.