Global analysis of the energy landscapes of molecular crystal structures by applying the threshold algorithm

Abstract

Current crystal structure prediction methods for anticipating polymorphism are lacking in their ability to provide information on the depth of each energy minimum and the possible transition paths and energy barriers between polymorph structures. Here, a Monte Carlo threshold algorithm is applied to four polymorphic organic systems to estimate the energy barriers that separate the different polymorph structures and characterise the global structure of the energy landscapes of their molecular crystal structures.