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PeckCryst : a program for structure determination from powder diffraction data using a particle swarm optimization algorithm
Author(s) -
Feng Zhen Jie,
Dong Cheng,
Jia Rong Rong,
Deng Xiao Di,
Cao Shi Xun,
Zhang Jin Cang
Publication year - 2009
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889809034207
Subject(s) - particle swarm optimization , python (programming language) , algorithm , diffraction , powder diffraction , computer science , process (computing) , swarm behaviour , materials science , computational science , crystallography , optics , physics , chemistry , programming language , artificial intelligence
PeckCryst has 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 Bragg R factor 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 of PeckCryst . The distributed PeckCryst program is freely available from the authors upon request, and runs on Linux and Windows (32‐ and 64‐bit) platforms.