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

被引：23
作者：
Feng, Zhen Jie [1 ]
Dong, Cheng [1 ]
机构：
[1] Chinese Acad Sci, Natl Lab Superconduct, Inst Phys, Beijing 100080, Peoples R China
来源：
JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2007年 / 40卷
关键词：
D O I：
10.1107/S0021889807008618
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The GEST software 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 Bragg R factor 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. The GEST program with GUI, for Linux and Windows platforms, is freely available from the authors upon request.
引用
收藏
页码：583 / 588
页数：6
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