Inorganic Crystal Structure Prediction – a Dream Coming True?

Anton Meden

Faculty of Chemistry and Chemical Technology, University of Ljubljana, Aškerčeva 5, SI-1000 Ljubljana

Various approaches to gain understanding of crystal building principles are classified in two groups. The first being crystal-chemical analysis of known structures and deriving crystallographic rules thereof, while the second is a quantum-chemical stability calculation, combined with local or global energy minimization. Both approaches are discussed in terms of their applicability to crystal structure prediction of inorganic solids. The meaning of a successful structure prediction is defined and its applicability outlined. Anticipation of further development is given at the end.

Key words: Inorganic crystal structure prediction, data mining, quantum chemical calculations.