Software Directory

Tool for indexing the electron diffraction patters. For given lattice parameters, it calculates the most possible set of all symmetrically equivalent zones. It consists of two sub programs. IndEDr: For known lattice and unknown hkl, it calculates the possible zones using the ratio and the angle between the reciprocal points. IndEDhkl: For known lattice and pair of hkl types, it calculates all possible type of zones and angles which could readyly be transferred on the stereographic (Wulff) net.

Automatic generation of indexing input files, see CCP14

Program can be used for automatic input of two-dimensional diffraction image file series into MAUD, covering, for example, a single texture measurement or a batch. It also has the possibility of creating automated batch refinement jobs for MAUD.

A computer program for ideal and non-ideal probability density functions of the magnitude of the normalized structure factor.

Institute Pasteur database for software and URLs of interest

Allows the user to choose from from among the 32 crystallographic point groups, enter the values of the relevant elastic constants, and view the resulting Young's Modulus representation surface. In order to use this package, you must have access to Xmaple and support for HTML forms

Software for the handling of chemical structures

Stand alone version of LAUEGEN to carry out the stages of processing Laue diffraction spots up to and including the integration of spot intensities.

library for CIF input/output and validation; Python library interface and compiled (C++) parser; part of the cctbx suite

Chemical structure drawing program.

Program for the calculation of diffraction elastic constants for aggregates with and without preferred orientation. It also calculates stress from lattice strain and vice versa.

Internet tool for exploring the structural distortion modes of crystalline materials. Provides a GUI to several packages within the ISOTROPY software suite, generates distortion modes induced by irreducible representations of the parent spacegroup symmetry, and also provides an interactive Java applet for visualizing and interactively manipulating the free parameters of each mode.

The ISOTROPY software suite is a collection of software tools which applies group theoretical methods to the analysis of phase transitions in crystalline solids. It includes ISOTROPY, ISODISTORT, ISOCIF, FINDSYM, INVARIANTS, and other programs, as well as extensive tables of superspace groups, magnetic space groups and irreducible representations.

( CIFTable ) collection of classes for managing table objects

Indexing, see CCP14

Java graphic demonstration for crystallography from IUMSC

Calculates geometrical parameters of crystal structures.

A new interface for Jmol has been developed, called J-ICE, for handling and visualizing crystallographic and electronic properties entirely via a web server, i.e. without the burden of installing complex packages. J-ICE can also be employed as an import/export tool, to transform universal CIF or Protein Data Bank structure files (from experiment or previous calculations) into an input format compatible with programs such as CRYSTAL09, CASTEP, QUANTUM ESPRESSO and VASP.

Multiple alignment editor

The JaMM 2.1 applet gives the user several options for examining the molecular structure. It contains three principal screen elements:a model-rendering area (the heart of JaMM),
a control bar (to select drawing modes and options) and a scrollable output area.