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.
| ELAMIN | IJEQET | |
 |
 |
| ASPARM02 | DAYREA |
 |
 |
| HOMNOM | LOQBUO |
 |
 |
IsoQuest was presented at ECM22
References
-
Quantifying the Similarity of Crystal Structures.
R. de Gelder.
IUCr CompComm Newsletter (2006), 59-69.
-
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.
- CSD: Cambridge Structural Database, copyright 2002, CCDC, Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom.