The application of a genetic algorithm for solving crystal structures from powder diffraction data

Abstract

We report the successful application of a genetic algorithm to tackle crystal structure solution from powder diffraction data in the case of a previously unknown structure — ortho-thymotic acid. In the structure solution calculation, the structural fragment was subjected to combined translation and rotation within the unit cell, together with variation of selected intramolecular degrees of freedom under the control of a genetic algorithm, in which a population of trial structures is allowed to evolve subject to well-defined procedures for mating, mutation and natural selection. Importantly, the genetic algorithm approach adopts the `direct-space' philosophy for structure solution, and implicitly avoids the problematic step of extracting the intensities of individual reflections from the powder diffraction data. The structure solution was found efficiently in the genetic algorithm calculation, and was then used as the initial structural model in Rietveld refinement calculations. The work reported in this Letter paves the way for the future application of the genetic algorithm approach to a much wider array of structural problems.