Current approaches to predicting molecular organic crystal structures

Abstract

Considerable effort has been invested in developing methods for predicting the crystalline structure(s) of a given compound, ideally starting from no more than a structural formula of the molecule. Reliable computational predictions would be of great value in many areas of materials chemistry, from the design of materials with novel properties to the avoidance of an undesirable change of form in the late stages of development of an industrially important molecule. Methods used in crystal structure prediction are reviewed, with particular focus on the most common approach – global lattice energy minimization. Progress and current limitations are highlighted, with reference to examples from the literature and the results of blind tests organized to objectively monitor developments in the field.