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Crystal structure prediction: A special issue

me0625This special issue in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, showcases recent work in the area of crystal structure prediction (CSP). The prediction of crystal structures of organic molecules continues to attract considerable interest; the problem is fundamentally attractive for theoreticians and computational scientists, and the methods developed in this area have an important role to play in the development of molecular materials.

The main approach to CSP has remained largely unchanged since the earliest published attempts at ab initio structure prediction: trial crystal structures are created and assessed based on their calculated energies. The perfect theoretical approach to lattice energy calculations still does not exist and we should not expect the field to converge to a single method; users of CSP methods benefit greatly from having a range of available, validated options for their calculations, to make choices depending on the type of molecule being studied and available computational resources. Therefore, the development and careful assessment of approaches for calculating accurate lattice energies continue to feature heavily in CSP-related publications.

The special issue demonstrates the breadth of research in the area of CSP and we hope that the issue will stimulate interest and new research in this area. We thank all the authors who have contributed to this varied and high quality issue.

Graeme M. Day and Carl Henrik Görbitz
Guest editors

This is an excerpt taken from an editorial in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials