Lattice energy minimisation

Fig. 7 Ionic positions of CdO and CoO, before lattice-energy minimisation was applied, for the best candidates that a GA produced after 50 cycles [1]. Reproduced by permission of The Royal Society of Chemistry...

Besides, several lattice energy minimisations, using the primitive unit cell (Bravais cell, 156 atoms) instead of the cristallographic unit cell (cubic unit cell, 622 atoms) are in preparation. The Bravais cell with a smaller number of atoms is the relevant system for phonon frequency calculations. 

Crystal structure prediction based on lattice energy minimisation has already been discussed and attention has been drawn to the serious drawbacks of this... 

Beyer. T. Lewis. T. Price. S.L. Which organic crystal structures are predictable by lattice energy minimisation CrystEngComm. 2001. 3. 178-212. 

Fig. 2 The types of molecules studied in the first decade of crystal structure prediction, as derived from a survey of published lattice energy minimisation based studies. Within each category, the molecules are generally the smaller and more rigid molecules whose published crystal structures are in common space groups with Z = l.

Lattice energy minimisation as a basis for testing model potentials. 86... 

In 2000, Theresa Beyer completed her Ph.D. thesis on the computer prediction of organic crystal structures by performing a literature survey of all the published work on crystal structure prediction by lattice energy minimisation without knowledge of the unit cell parameters. The 64 papers covered 253 searches on 189 molecules, of which 29 were known to be polymorphic. The number of studies was too small for any meaningful statistical analysis [154] but highUghted the difference between the molecules... 

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