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Generation of crystal structures using known crystal structures as analogues
Author(s) -
Cole Jason C.,
Groom Colin R.,
Read Murray G.,
Giangreco Ilenia,
McCabe Patrick,
Reilly Anthony M.,
Shields Gregory P.
Publication year - 2016
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520616006533
Subject(s) - similarity (geometry) , intermolecular force , crystal structure , molecule , simple (philosophy) , crystal (programming language) , crystal structure prediction , component (thermodynamics) , crystallography , computer science , chemical physics , materials science , chemistry , physics , artificial intelligence , thermodynamics , quantum mechanics , epistemology , philosophy , programming language , image (mathematics)
This analysis attempts to answer the question of whether similar molecules crystallize in a similar manner. An analysis of structures in the Cambridge Structural Database shows that the answer is yes – sometimes they do, particularly for single‐component structures. However, one does need to define what we mean by similar in both cases. Building on this observation we then demonstrate how this correlation between shape similarity and packing similarity can be used to generate potential lattices for molecules with no known crystal structure. Simple intermolecular interaction potentials can be used to minimize these potential lattices. Finally we discuss the many limitations of this approach.