Solving crystal structures from powder diffraction data using genetic algorithms

Benson Kariuki, Kenneth Harris, Roy Johnston

Research output: Contribution to journalArticle

1 Citation (Scopus)


Many solids can be prepared only as microcrystalline powders and are nor suitable for investigation by single crystal diffraction methods. To establish the structural properties of such materials, it is necessary to solve the crystal structure directly from powder diffraction data. Here we highlight fundamentals and applications of a method for structure solution from powder diffraction data in which a hypersurface based on the profile R-factor is searched using Genetic Algorithm techniques.
Original languageEnglish
Pages (from-to)469-481
Number of pages13
JournalMolecular Crystals and Liquid Crystals
Issue number1
Publication statusPublished - 1 Feb 2001


  • genetic algorithm
  • powder diffraction
  • crystal structure solution


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