Computational prediction of organic crystal structures and polymorphism

The development of a robust manufacturing, process for solid organic materials. such as pharmaceuticals, can be complicated when the molecules crystallize in different solid forms, including polymorphs. The diverse challenges to computational chemistry in computing the relative thermodynamic stability of different potential crystal structures for a range of organic molecules are outlined. Once the crystal structures which are thermodynamically feasible have been obtained, then comparison with the experimentally known polymorphs call provide interesting insights into crystallization behaviour. Although the computational prediction of polymorphism requires modelling the kinetic factors that can influence crystallization, the computational prediction of the crystal energy landscape is already a valuable complement to experimental searches for polymorphs.