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Computational prediction of the crystal structures of an organic molecule requires sufficiently accurate models for the forces between the molecules to discriminate between the energies of alternative crystal structures. Such computational predictions are particularly valuable in understanding polymorphism, the ability of some molecules to crystallise in more than one structure. As methods of searching for the most energetically favourable crystal structures have been developed and applied to a wide range of organic molecules, reflecting the potential industrial utility of this emerging field of computational chemistry, it has become clear that the force-fields will have to encapsulate many subtleties of intermolecular interactions. We review the development of model potentials for crystal structure prediction and the design of molecular materials, and their role in quantitatively understanding the interplay of thermodynamics and kinetics in crystallisation.