Premium
Fast clustering of equivalent structures in crystal structure prediction
Author(s) -
Van Eijck Bouke P.,
Kroon Jan
Publication year - 1997
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199706)18:8<1036::aid-jcc7>3.0.co;2-u
Subject(s) - triclinic crystal system , monoclinic crystal system , rotation (mathematics) , crystal structure prediction , crystal structure , translation (biology) , orthorhombic crystal system , crystallography , orientation (vector space) , group (periodic table) , transformation (genetics) , molecule , mathematics , geometry , physics , chemistry , quantum mechanics , biochemistry , messenger rna , gene
Most methods of crystal structure prediction generate many trialstructures. Because these may differ in choice of unit cell, it is notalways immediately obvious whether or not two such structures areequivalent. A method to answer this question is described for the casewhere the asymmetric unit contains one molecule in a general position,defined by the rotation and translation of that molecule with respect tosome reference geometry. In the comparison of two structures, the rotationneeded to transform one orientation into the other is determined first.Then it is checked whether this rotation corresponds to a transformationthat is compatible with the imposed space group symmetry. A final testcompares the cell lengths, the cell angles, and the molecular centers ofgravity after the transformation of one structure into the other. Themethod is implemented for triclinic, monoclinic, and orthorhombic systemsand is found to be very fast in tests on hypothetical crystal structures ofacetic acid. © 1997 John Wiley & Sons, Inc. J Comput Chem 18 :1036–1042, 1997