Software Directory

Analysis of pairs of rocking curves to give strain, relaxation, and composition information for ternary alloy layers. Developed by Bede Scientific.

On-line calculation of Fourier transforms. Allows EM operator to see the image and the FT on the same screen.

Both a teaching aid to illustrate the principles and the application of the Fourier series in crystallography, and a research tool to permit the systematic calculation of permutation syntheses for all centrosymmetric plane groups

PETS2 is a computer program for data processing of 3D electron diffraction data. It takes as an input a series of electron diffraction patterns (from one or more crystals) and performs standard data reduction procedure: peak search, determination of lattice parameters and intensity extraction. PETS2 can also be used to optimize the orientation of individual frames, refine optical distortions present in the data, and calculate sections through the reciprocal space. PETS2 produces data for both kinematical and dynamical structure refinement.

Plotting program

A new Python-based graphical user interface for the PHENIX suite of crystallography software.

Use of diffraction patterns for chemical identification

Photon Scattering Software

GUI to calculate the neutron or x-ray reflectivity from a (repetitive) multilayered sample, i.e. a Langmuir-Blodgett film.

Software for Phase-sensitive X-ray Image processing and Tomography REconstruction written in IDL.

Peak fitting, see CCP14

Draw vector maps and perform DNA sequence analysis. Integrated web browser and ability to instantly convert sequence files from the Internet into fully labeled graphical maps.

Tool for plasmid presentation for scientific and educational purposes

Versatile SHELX97 compatible multipurpose crystallographic tool implementing the following features: standard geometrical calculations, descriptors, tests, utilities, graphics

Multimedia program designed to help students identify symmetry elements and assign point groups to molecules. Includes example molecules for each point group and an interactive tutorial based on the traditional flow-chart method for assigning point groups.

A program for the calculation and visualization of distributed atomic polarizabilities, quantities which are useful for the evaluation of crystal properties such as the optical indicatrix.

A program for the calculation and visualization of distributed atomic polarizabilities, quantities which are useful for the evaluation of crystal properties such as the optical indicatrix.

A program that automatically classifies and clusters structural fragments extracted from mining the Cambridge Structural Database. See dSNAP

PorphyStruct, a new digital tool for the analysis of non-planar distortion modes of different porphyrinoids - The program makes use of the normal-coordinate structure decomposition technique (NSD) and employs sets of normal modes equivalent to those established for porphyrins in order to describe the out-of-plane dislocation pattern of perimeter atoms from corroles, norcorroles, porphycenes and other porphyrinoids quantitatively and in analogy to the established terminology.

Generation of Perovskite Structures distorted by tilting of rigid octahedra