CrystalCMP is a code for comparing crystal structures. It is using two approaches for this purpose – the fingerprint and the RMSD approach. Result of the comparison is a similarity matrix and/or dendogram.
Important update is done in rev. 68 – inversion test is working properly for all space groups (even for 11 enantiomorphic space groups such as P41, etc. and 7 space groups, where the origin has to be changed, such as Fdd2!)
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| Website | https://crystalcmp.sourceforge.io |
| Tags | Algorithms |
| License | GNU General Public License version 2.0 (GPLv2) |
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