Software Directory

Processing of electron microscope images both from inorganic and from biological specimens. The functions avaliable include quasioptical filtering, correction for the CTF, crystallographic symmetry averaging, and others.

Direct methods method using Karle-Hauptmann matrices instead of triplet relation for solving difficult structures.

Calculation of rigid unit mode spectrum for framework crystal structures.

Powder Indexing Suite for DOS/Windows (linking/incorporating DICVOL, ITO and TREOR) is now available on the CCP14 site.

Set of two programs for crystallographic computing and drawing

Conversion utility. Include simulation of powder diffractograms and precession photographs; transformation and reorientation of anisotropic temperature factors and magnetic or other vectors; computation of bond lengths and angles; and transformation of (hkl) index data, such as diffraction data.

A Powder-indexing wizard in the form of a family of DOS scripts and programs for running indexing programs automatically. Provides links to a number of indexing programs. Replaces Crys2run

Program to facilitate the rapid evaluation of high-throughput crystallization trials by experienced crystallographers. Chemical space can be searched and selected drops can be displayed for detailed inspection. CrysPage, including helper scripts, documentation and an example, is available from the authors upon request (lesser@helix.nih.gov or dixia@helix.nih.gov).

To simulate x-ray and neutron powder diffraction patterns from CrystalMaker binary files - or directly from CrystalMaker via a menu command. Detailed measurement, indexing and manipulation of diffraction patterns is possible in real time, with extensive control over diffraction parameters.

Through diffraction angle, wavelength of the X-rays and d-spacing, the values of Miller indices as well as d-spacing for cubic and hcp binary alloys can be precisely determined through iterations, using ‘Crystal hack’.
Designed by,
Dr. M Kanagasabapathy
Assistant Professor
Department of Chemistry
Rajus College, Madurai kamaraj University
Rajapalayam (TN) INDIA

Relational database application that captures and organizes all aspects of a crystlalization trial, from base chemicals through the collection and analysis of trial observations. Includes speech recognition for crystallization results input. Results are presented as pictographs, or can be captured as digital images via a camera interface.

Allows to interactively build crystals with 3-D graphics and space group position/symmetry tables: build a crystal from scratch, modify the atomic coordinates for crystals, replace the space group of a crystal with new groups, add symmetrical polyhedrons

Crystal Packing Visualization

A Powder-indexing wizard in the form of a family of DOS scripts and programs for running indexing programs automatically. Provides links to a number of indexing programs. Replaces Crys2run

Software package for crystallography.Creates photo-realistic 3D crystal structures. Plots interactive powder XRD patterns, zone axis electron diffraction patterns and stereographic projections. Free demonstration version available

"CrystalCMP is a code for comparing of crystal structures. It is using two basic approaches for this purpose - the fingerprint and the RMSD approach. Result of the comparison is a similarity matrix and dendrogram."

Tool for building, studying and visualising all kinds of crystal structures.

Designed principally to calculate, display and colour the Hirshfeld surface for a chosen molecule, or cluster or atoms, within a crystal.

Alternative utility to ATOMS containing most of the features of this standard program for converting crystallographic data to FEFF input.

Symmetry Equivalent Positions Generator CGI-bin