On the Calculation and Interpretation of Crystal Energy Landscapes

摘要

The energetically feasible crystal structures of a molecule can be computed for an increasing range of types of molecule, provided sufficient care is taken to ensure that their relative energies are calculated accurately and that an appropriate range of possible crystal structures are considered. The resulting crystal energy landscape demonstrates the packing possibilities of the specific molecule, showing, for example, which hydrogen motifs can close pack within the constraints of crystal symmetry. Some landscapes clearly predict the crystal structure of the molecule, whereas others provide insight into more complex solid state behaviour.