GEST

Entered: Tue Nov 09 2010

Operating systems: Linux; MS Windows

Type:

Languages:

Distribution: Free

Application fields: Chemistry; Minerals; Powder; Structure determination

Bibliography: Feng, Z. J. & Dong, C. (2007). J. Appl. Cryst. 40, 583-588

Description: 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.

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Last updated: 09 May 2011