XMATCH: Quantifying the Similarity of Crystal Structures

Download the XMATCH files here: xmatch.zip or xmatch.tar

These files are described in IUCr CompComm Newsletter (2006), 59-69.

IsoQuest: how unique is your structure?

Using the recently developed method IsoQuest, based on powder diffraction patterns, related structures can be found in the CSD. Below an example is given of a set of six CSD entries which are found using the IsoQuest method. For the corresponding PXRD patterns click here.


IsoQuest was presented at ECM22


  1. Quantifying the Similarity of Crystal Structures.
    R. de Gelder.
    IUCr CompComm Newsletter (2006), 59-69.

  2. A Generalized Expression for the Similarity of Spectra: Application to Powder Diffraction Pattern Classification.
    R. de Gelder, R. Wehrens and J.A. Hageman.
    Journal of Computational Chemistry (2001), 22, 3, 273-289.

  3. CSD: Cambridge Structural Database, copyright 2002, CCDC, Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom.