화학공학소재연구정보센터
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.356, 559-567, 2001
Crystal structure prediction and the Cambridge Structural Database
A computer program has been written to attempt prediction of likely polymorphs of small organic molecules, using a genetic algorithm. The cost function used is based not on energy but the intermolecular atom pair distances as seen in the Cambridge database, for selected similar molecules to the target. Some successful results are described, showing possible applications to molecules not easily treated with empirical energy potentials.