Prediction of molecular crystal structures using a genetic algorithm: Validation by GenMol™ on energetic compounds

This work deals with the problem of finding for a given industrial target the molecule conformation leading to the most efficient crystal polymorph and/or designing unknown crystal packing of new molecules. The originality of the method relies first on constraining the domain of the most probable cr...

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Bibliographic Details
Published in:Journal of crystal growth 2009-06, Vol.311 (13), p.3498-3510
Main Authors: Pèpe, G., Perbost, R., Courcambeck, J., Jouanna, P.
Format: Article
Language:English
Subjects:
A1. Genetic algorithm
A1. Structure prediction
B2. Energetic compounds
Condensed matter: structure, mechanical and thermal properties
Crystalline state (including molecular motions in solids)
Crystallographic aspects of phase transformations
pressure effects
Earth Sciences
Environmental Sciences
Exact sciences and technology
Geophysics
Global Changes
Physics
Sciences of the Universe
Structure of solids and liquids
crystallography
Structure of specific crystalline solids
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Summary:This work deals with the problem of finding for a given industrial target the molecule conformation leading to the most efficient crystal polymorph and/or designing unknown crystal packing of new molecules. The originality of the method relies first on constraining the domain of the most probable crystals, before converging towards the predicted packing by a double genetic-refining optimization algorithm. Validation of this approach is discussed on the case study of 46 energetic crystal compounds, using the semi Ab Initio and Molecular Mechanics code GenMol™. This validation shows that all observed structures are retrieved in any circumstances with a relatively high number of good rankings.
ISSN:0022-0248
1873-5002
DOI:10.1016/j.jcrysgro.2009.04.002