Databases of virtual inorganic crystal structures and their applications

Abstract

Databases dedicated to predicted inorganic crystal structures are emerging fast. Possible applications are listed, from identification through the powder diffraction pattern fingerprint, leading to crystal structure determination before estimation of the cell parameters of newly synthesized real compounds, to the prediction of interesting properties of still unknown materials, allowing chemical synthesis efforts to concentrate on definite targets. The limitations of such approaches due, in some cases, to the incompleteness and poor quality of the predictions and to the lack of openly available efficient tools are discussed through examples.