Search for isotypism in crystal structures by means of the graph theory

  • Blatov
  • Published 2000 in
    Acta crystallographica. Section A, Foundations of…
A method for the classification of crystal structures of chemical compounds is proposed, which is based on the representation of the system of interatomic bonds in a crystal as a finite 'reduced' graph. The program IsoTest is described, allowing one to find automatically the topological similarity (isotypism) for large groups of stoichiometrically and… CONTINUE READING