FlexCryst
A program package for crystallography with graphical user interface

Keywords:

Crystal Structure Prediction, Crystal Structures and Powder Diagrams comparison, Crystal Energy Calculation, Force Field, Data Mining

Scientific Background

Program Modules

The program package consists of several modules which are addressed to a variety of problems in computational crystallography. Every module has an interactive graphical user interface and equipped with a detailed help menu.

AVUPOY02.gif
The crystal structure of the Niobium-complex AVUPOY02 with annotated contacts. Attractive interactions are in green, repulsive in red, and distances are gray.

Case Studies


Publications

Contact

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