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.

• Viewer:

  This module serves to visualize molecules, crystals, powder diagrams, used potentials and the most strong contacts (attractive as well as repulsive) realizing in a given crystal structure

• Compare:         

  This module is developed to compare crystal structures and/or X-ray powder diagrams among themselves. Thanks to the proposed original similarity index this module allows for a quick comparing and clustering of extended data sets including crystallographic data bases.

• Score:         

  This module allows for energy scoring and minimization of organic, organometallic, and inorganic crystal structures. The score of crystal energy is based on self-consistent empirical potentials for all atom types. Parameters of potentials are derived by data mining of the CSD.         

• Prediction:         

  This module gives the possibility to predict crystal structure of rigid organic, organometallic and inorganic compounds in the most common space groups. As input information it needs the molecular geometry. It is possible to calculate also flexible molecules with already known or previously derived conformation. All atoms Data Mining Force Field allows to differentiate atom types according to their valence or atom coordination.

• Powder Fit:         

  This module serves to determine background and to analyze the lines profile of experimental powder diagrams. It is necessary step before performing crystal structure determination with the module Powder

• Powder:         

  This module allows for crystal structure determination from indexed and un-indexed powder diagrams. It is implemented with a new similarity index for automated comparison of powder diagrams which is valid for refinement even in cases of large deviations in the cell constants and overlapping picks. As input information it needs the powder diagram (analyzed and cleaned previously with the module PowderFit), the molecular geometry, or a set of predicted crystal structures obtained with the module Prediction.

• Optimize  Potentials:

  This new module allows to optimize parameters of All Atom Types Data  Mining Force Field for specific atom types or rows of compounds of  interest.