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

G. Pepe (1) , R. Perbost , J. Courcambeck , Paul Jouanna (2)

1 CINaM - Centre Interdisciplinaire de Nanoscience de Marseille
2 Transferts en milieux poreux

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.

Mots clés: Structure prediction; Genetic algorithm; Energetic compounds

Domaines: Géophysique [physics.geo-ph]; Géophysique [physics.geo-ph]; Milieux et Changements globaux

G. Pepe, R. Perbost, J. Courcambeck, Paul Jouanna. Prediction of molecular crystal structures using a genetic algorithm: Validation by GenMol (TM) on energetic compounds. Journal of Crystal Growth, 2009, 311 (13), pp.3498-3510. ⟨10.1016/j.jcrysgro.2009.04.002⟩. ⟨hal-00857875⟩