Crystallographic resources

Crystallographic software list

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EBSDL EBSDL is a novel computer program which has been successfully developed to determine the unknown Bravais lattice of a bulk crystalline material using a single electron backscatter diffraction (EBSD) pattern. Unlike the phase identification technique in conventional EBSD applications, the new technique is completely independent of chemical information. A registration code can be obtained by email ( from the corresponding author. Without a registration code, the program works in demonstration mode only.
EDIFF A new user-friendly software suite for unit-cell determination of three-dimensional nanocrystals from randomly oriented electron diffraction patterns with unknown independent orientations. For access to the program, please contact JPA (
EDM Set of programs intended to combine various aspects of image processing and manipulation of high resolution electron microscope images and diffraction patterns as well as direct methods. The intent is to make available to the general user a relatively simple user-interface mouse driven version of what has been to date research oriented code. Features include: * Crystallographic operations (e.g. symmetry averaging) on HREM images * Image processing options, including Wiener-filtering, masked/windowed Fourier Transforms and a Hanning Window Fourier Transform *Accurate cross-correlation based methods of measuring spot diffraction intensities and user-friendly symmetry averaging with or without Friedel symmetry * Accurate methods of extracting phases from HREM images * Includes Direct Methods code fs98 to solve structures, which can also be used with other types of data (e.g. surface x-ray diffraction)
EDMA A program for topological analysis of discrete electron densities according to Bader's theory of atoms in molecules.
EDNA EDNA is a framework for developing plugin-based applications especially for online data analysis in the X-ray experiments field.
EDtool A package designed for analyses of SAED (selected area electron diffraction) data. Contains 6 binary programs (please check the readme file: Indexa and Indexr used to index the SAED (selected area electron diffraction) data. Pangle and Vangle used to calculate angle between two planes or vectors in unit cell, Dhkl used to calculate the distance from the origin to any Miller plane.
Educational survey BCA Teaching software survey from BCA
EIKONA 3D Integrated software package for 3D image processing, analysis and visualization. Based on an extensive library of routines for the manipulation of the specifically designed data structures and the multitude of the supported 3D processing, analysis and visualization algorithms. EIKONA3D Library can be used as a stand-alone Application Program Interface (API) for the development of custom 3D processing applications for both Windows and UNIX platforms using the C programming language.
ELD quantitative analysis of electron diffraction patterns
ELDIST Computer simulation of electron diffraction patterns and stereographic projections for single, twinned and two-phase crystals of any system. Contains 9 programs; 3 for electron diffraction and 6 for stereographic projections. Includes a program guide.
Electron Diffraction Simulation of lines, spots, ring patterns, stereograms, structure unit cell... Also allows crystallographic calculations, kinematical intensity... For documentation apply to the
eMap Package for calculations and 3D visualization in crystallography. Calculations of 3D or 2D electron density or electrostatic potential maps, theoretical structure factors for X-ray or electron crystallography with possibilities of editing the atom parameters, unit cell parameters and asymmetric unit; create images of a given section of calculated maps; perform a peak-search (atomic positions) within a calculated map; visualize calculated density maps in 3D...
EMS Package for electron diffraction analysis and HREM image simulation in material science.
enCIFer Intuitive, user-friendly graphical interface for editing CIF files available for free download from the CCDC.
Endeavour Crystal structure solution from powder diffraction diagrams based on a combined global optimization of the difference between calculated and measured diffraction pattern and of the potential energy of the system.
Entrez From Genome to Structure.
Eosfit-7c A software suite to do Equation of State fitting and calculations, and data analysis. The suite includes a console program, a PVT calculator, a full-GUI program, and a Fortran subroutine library for program developers.
EPCryst Program developed for solving crystal structures from powder diffraction data using models generated by an equivalent position combination algorithm based on unit-cell content and space-group information. Both Windows and Linux versions of the EPCryst program are now available from the authors upon request ( or
EPICS Experimental Physics Industrial Control System. set of
Equiv Provides information about the quality of single- crystal data collections and helps in the determination of the space group to which the crystal belongs. Provides more realistic estimates for standard deviations of structure factors (especially in the case of high symmetry systems). It can be also used to create lists of hkl indices, to be submitted to a diffractometer for data collections on set of particular reflections. Upgraded version (27/06/01) available for PC and Unix machines (Linux included).
ERACEL ERACEL refines cell parameters, zeropoint, wavelength from powder diffraction data. This is a locally modified version of an old software by Jean Laugier and Alain Filhol (1978). The package contains the executable for Win95, the FORTRAN source code, two manuals (one in French and one in English), and a test file. No symmetry restriction on possible cells.
Erlangen geological archive Geological software archive
Escher Web Sketch Escher Web Sketch allows you to draw repeating patterns. You can select the symmetry of the patterns by clicking on one of the icons in the bar above the drawing area. The drawing tools are selected from the icon bar under the drawing area. The scroll bar(s) on the left will change the pattern size. The right hand side of the drawing area is reserved for each drawing tool's usage. Typically it changes the pen size and color.
ESPOIR A special purpose Reverse Monte Carlo code for ab initio crystal structure determination by fitting to "|Fobs|" extracted by powder diffractometry. Version 2 available.
EXAFS 2001 Traduction of the Macintosh program called "EXAFS pour le Mac", with some improvements (ie use of k scale for background removal).Able to extract EXAFS signal from raw data with several methods.
Exafs pour le Mac Geological software archive
EXPGUI Graphical user interface (GUI) editor for GSAS experiment (.EXP) files and shell which allows all the other GSAS programs to be executed with a GUI. EXPGUI is not a replacement for the GSAS program EXPEDT. EXPGUI can do at best 10% of what EXPEDT can do -- but that 10% covers most of the actions that I use frequently (and that I could code without a major effort).
EXPHER Software for experimental data treatment
EXPO EXTRA, a friendly program addressed to full pattern decomposition has been recently delivered. The integrated intensities provided by EXTRA for each reflexion are read by SIRPOW.92 , which applies direct methods for solving crystal structures.
EXPO2013 The heir of EXPO2009, EXPO2013 has been enriched by a variety of new algorithms and graphical tools aiming at strengthening the individual steps of the powder structure solution pathway.
EXTRAC To extract integrated intensities from powder. To run EXTRAC you need modules from XRS-82