Computational Approaches to Crystal Structure and Polymorph Prediction

Detailed knowledge of crystal structure at the atomic level is a prerequisite for rational control of crystallisation processes, polymorphism and solid state properties. Recent advances in computer hardware and software have enabled the prediction of crystal structure and polymorphism for simple organic compounds. Here, we present an overview of crystal structure prediction, and we discuss a number of pitfalls frequently encountered. A concise review of various approaches is given, followed by a description of recent improvements in polymorph prediction methodology developed at Molecular Simulations.