Winkler, B., C. J. Pickard, et al. (2001). "Systematic prediction of crystal structures." Chemical Physics Letters 337(1-3): 36-42.

A generally applicable and systematic prediction of crystal structures and their properties has been an important goal of crystallography and materials science. Here we present such a general and systematic approach. This approach is based on a combination of graph theory with quantum mechanics. As an application, structures, properties and relative stabilities of small hypothetical carbon polymorphs with up to six atoms per unit cell are presented.