PeckCryst: a program for structure determination from powder diffraction data using a particle swarm optimization algorithm

Abstract

PeckCrysthas been developed for the solution of molecular crystal structures from powder diffraction data using a particle swarm optimization (PSO) algorithm. In order to speed up the calculation process, a modified BraggRfactor is used as the evaluation function for the PSO algorithm. The effectiveness of the program has been tested by solving four known structures from powder diffraction data. A Python script is also provided for convenient repetitive running ofPeckCryst. The distributedPeckCrystprogram is freely available from the authors upon request, and runs on Linux and Windows (32- and 64-bit) platforms.