Finding crystal structures from few diffraction data by a combination of a random search with genetic algorithms.

ABSTRACT: A new procedure for performing structural analysis of crystalline materials from diffraction data, using internal coordinates, is described. For starting information only unit-cell content, space group, chemical formula, molecular connectivity and a limited amount of diffraction data are required. After first selecting a number of solutions using a Monte Carlo approach with severe filters, which reject the most unrealistic solutions, genetic algorithms (crossover and mutations) are applied. In fact, the initial selection step alone is, frequently, a powerful tool for discovering structures, without recourse to the genetic algorithms. The procedure, while suffering from the limitation that connectivity must be known, is effective in cases where direct methods are not applicable because the

SUBMITTER: Immirzi A 

PROVIDER: S-EPMC2483486 | biostudies-literature | 2008 Aug

REPOSITORIES: biostudies-literature