GEST: a program for structure determination from powder diffraction data using a genetic algorithm

Abstract

TheGESTsoftware has been developed for the solution of molecular crystal structures from powder diffraction data. In this package, a genetic algorithm is used for global optimization to search for the structural model. For more efficient calculation time, a modified BraggRfactor is used as the evaluation function for the genetic algorithm. Applications of this program for structure determination of molecular crystals from powder diffraction data are demonstrated with known and previously unknown structures. A friendly graphical user interface (GUI) is used to generate the control file and run the program. TheGESTprogram with GUI, for Linux and Windows platforms, is freely available from the authors upon request.