Crystallographic resources

Crystallographic software list

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CACTVS Chemical Computing. 2D structure editor and display and much more.
CAF2_AN To refine parameters in the anharmonic approximation. Refines individual thermal, scale, extinction parameters in CaF2 type structures.
CAF2_HA For CaF2 structures program to refine parameters in the harmonic approximation. Refines individual thermal, scale, extinction parameters in CaF2 type structures.
CalcOPP CalcOPP is a program for the calculation of effective one-particle potentials (OPPs) from a PDF sampled in 2D or 3D by JANA2006 or from the MEM-reconstructed scatterer density sampled using Dysnomia (under certain additional conditions). It can also reformat 2D PDF input and handle the associated error maps.
CALCRYS Crystallographic calculator to work with vectors defined either in real or in reciprocal three-dimensional space, expressed either in Cartesian or in crystallographic (fractional) coordinates. Unit cells can be defined also either in real or in reciprocal space.
CAMEL JOCKEY absorption correction programs
CAOS Caos covers most of the crystallographic calculation: data reduction, intensity statistics, Fourier and Patterson synthesis, automatic Patterson solution, peaks interpretation, structure factor and least squares calculation with user defined blocked matrix, geometrical calculation, molecular display, publication tables, CIF files.
Ca.R.Ine Crystallography Interactive representation of direct and reciprocal lattice network, stereographic representations and X-Ray diffraction diagrams. MacOS versions limited to 68xx.
CCP14 Powder programs of all sorts
CCP14 Solutions Advices to solve problems in a variety of fields such as molecular modelling, unix, fortran and all fields related to crystallography.
CCP4 Suite for protein crystallography. Programs and newsletter. Version 3.3. Documentation for most of the programs is now distributed in html format.
CCSL The Cambridge Crystallography Subroutine Library is a collection of many Fortran routines which will allow you to tailor your own application to do just about everything in crystallography.
CCTBX The Computational Crystallography Toolbox (cctbx) is a reusable scientific software library for: - the development of crystallographic structure determination programs. - the integration of existing crystallographic programs through helper scripts. - hands-on teaching crystallographic concepts. The cctbx is designed with an open and flexible architecture to promote extendability and easy incorporation into other software environments.
CELLSIZE Powder XRD Software. Unit-cell refinement spectrum. Program by David G Hay at CSIRO.
CELLTR, HKLTR, COORDTR Transformation of cell data, Miller indices and atomic coordinates and their estimated standard deviation. Copies available by the Managing Editor, IUCr Office, 5 Abbey Square, Chester CH1 2HU, England, ref: TH0013.
Celsiz Refinement of lattice parameters for all symmetries. Program by David G. Hay at CSIRO.
Cerius2 Molecular simulation package from Molecular Simulations. Easy-to-use simulation and modeling environment, offering a broad range of scientific application modules.
CGI programming Crystallographic computing tutorial about CGI
CHARDI2015 A software to compute the effective coordination number and charge distribution in non-molecular structures, with a CIF parser and graphical user interface.
CHARMM A Program for Macromolecular Energy, Minimization, and Dynamics Calculations. References:
Chekcell Performs a "Best Solution" based on the ratio of Observed to Calculated peaks for a particular cell/spacegroup combination. It can thus highlight interesting cells that may not have a high FOM, but on the basis of parsimony of excess reflections.
Chem3D Molecular modeling with a full feature set and easy-to-use tools. Build models using click-and-drag operations. Open files created in all industry-leading modeling formats. Display orbitals and structures calculated in Chem3D Ultra or Chem3D Pro. Save your work as GIF, EPS, PICT, WMF, Cartesian coordinate, or Chem3D native file format. Add 3-D structures to your reports, graphs, or presentations.
Chemcraft Chemcraft is a graphical program which can open crystallography files (CIF, Shelx) with multiple tools for convenient working with crystal structure.
ChemDex A UK based software database for chemistry
ChemDraw Drawing of chemical structures and reaction mechanisms.
Chemistry 4-D Draw chemistry drawing programm
Chemistry Engines WWW user interface for file conversion. PDB, MDL, MOL2, XYZ, Alchemy, CHARMm) into images (GIF, PS, RGB, RAS, BMP, PPM, molfiles (PDB, MOL2) into VRML files
ChemOffice The CS ChemOffice suite includes CS ChemDraw(tm), the
ChemOffice Professional ChemOffice Professional is a scientifically intelligent, integrated suite of personal productivity tools that enables scientists and researchers to capture, store, retrieve and share data and information on compounds, reactions, materials and their properties. ChemOffice Professional helps chemists and biologists to efficiently keep track of their work, visualize and gain a deeper understanding of their results and correlate biological activity with chemical structures.
ChemPen3D Drawing of molecular structures. Extended DREIDING molecular mechanics force fields geometries, includes hydrogen bonding, calculates anumber of physical parameters.
Chem-Ray Chem-Ray is a molecular graphics program written for Windows-95. A demo version of Chem-Ray is available for downloading. The full version of Chem-Ray is available from the Molecular Structure Corporation/Rigaku.
ChemSketch Chemistry, Graphics, visualization, virtual reality, Structure, Teaching. Description: All-purpose chemical drawing and graphics software. Use templates or free-hand. Click and draw molecules, ions, stereobonds, text, polygons, arrows, etc. Automatic calculation of MW and formula. See estimates of density, refractive index, molar volume, etc. Includes a molecular mechanics 3D optimizer for organic compounds, and a 3D viewer.
Chi90s Little utility program to scan a CAD4 data file for reflections which are suitable for making psi scan data for an absorption correction. The new twist is that if a reflection passes some preliminary criteria (on theta and net intensity), but the chi value is too low, the program then calculates the chi values for the non-Friedel pair symmetry equivalents for that reflection.
CHIME Chemical structure plug-in that allows to include dynamic chemical structures in your Web pages. Requires ISIS/Draw
CHOOCH To calculate anomalous scattering factors from X-ray fluorescence data measured from protein samples. Calculates the f'' and f' contributions to anomalous scattering and determines X-ray energies where f'' is maximum and f' is minimum, i.e. energies appropriate for collection of multiple wavelength diffraction (MAD) data.
CIF The International Union of Crystallography is the sponsor of the Crystallographic Information Framework (CIF), a standard for information interchange in crystallography. The acronym CIF is used both for the Crystallographic Information File, the data exchange standard file format of Hall, Allen & Brown (1991) and for the Crystallographic Information Framework, a broader system of exchange protocols based on data dictionaries and relational rules expressible in different machine-readable manifestations, including, but not restricted to, Crystallographic Information File and XML.
CIF2Cell CIF2Cell generates the geometrical setup of a crystallographic cell for a number of electronic structure programs from data contained in a CIF file. Generates input for the codes ABINIT, CASTEP, CPMD, Crystal09, Elk, EMTO, Exciting, Fleur, RSPt, Siesta and VASP.
CIFLIB Software library that provides simple and convenient access to CIF dictionaries and data files.
CifSieve Eases the task of adding a CIF file input interface to existing Fortran or C programs. It generates a customized input function from user-specified variable names in a DDL dictionary. This function can be then be linked into C or Fortran programs. Bison, Flex, Perl and C must already be installed.
CLEARER Tool for the analysis of X-ray fibre diffraction patterns and diffraction simulation from atomic structural models
CLUSTAL W Multiple alignment program
ClustalW2 interface Graphical interface for ClustalW. Uses the NCBI toolkit. Multiple sequence alignment.
ClustalX ClustalX is the graphical version of Clustal used for multiple sequence alignment
CLUSTERGEN CLUSTERGEN provides the quantum mechanics/molecular mechanics (QM/MM) input files for program packages such as ADF and GAUSSIAN. Additionally, it prints out a standard CRYSTAL input and, in general, facilitates file-format manipulation. The CLUSTERGEN program is supported by an extensive manual and a user-friendly graphical interface. The code is freely available and carefully commented, which makes it easily modifiable. Exemplary applications of CLUSTERGEN concerning QM/MM calculations and derivation of nucleus-independent chemical shift indices are demonstrated.
CMPR Multipurpose program that can be used for displaying diffraction data, manual indexing and peak fitting and other nifty stuff. CMPR is designed to be expanded by the users.
Cn3D Cn3D is a new structure viewer that is based on the Entrez data model. It is a client-server application - meaning you can immediately fetch structures you wish to see over the Internet in a single session.
CNS Crystallography & NMR System (CNS) is the result of an international collaborative effort among several research groups. The program has been designed to provide a flexible multi-level hierachical approach for the most commonly used algorithms in macromolecular structure determination. Highlights include heavy atom searching, experimental phasing (including MAD and MIR), density modification, crystallographic refinement with maximum likelihood targets, and NMR structure calculation using NOEs, J-coupling, chemical shift, and dipolar coupling data..
CNX Based on X-PLOR and CNS. Offers functionality that can significantly increase the speed of the structure solution process. Integrates X-ray diffraction and NMR spectroscopic data with molecular mechanics, dynamics, and energy minimization to aid in the solution of three-dimensional molecular structures.
CompBV A web application which allows to compute and investigate bond valence parameters for ion pairs based upon data derived from the ICSD
COMPDIS Reads a SHELXL-PLUS file (with bond distances) and outputs a pair-wise statistical comparison of bond lengths. Program by JH Reibenspies at Texas A&M.
ConInspector Advanced consensus definition and recognition. AG BIODV: Software Development for Molecular Biology
CONSCRIPT Allows protein electron density isosurfaces to be rendered in triangulated form suitable for input into the popular MOLSCRIPT and Raster3d packages. This method of display leads to more easily interpretable pictures and can dispense with the need for stereo-pair presentation.
Contour wafer mapping, texture mapping and reciprocal space mapping in an easy-to-use and easy-to-understand form.
Convert User friendly powder XRD data inter-conversion software. Convert is now called Powder for Windows
Converte Converts fractional coordinates to cartesian coordinates and cartesian coordinates to fractional coordinates for all crystal systems. Calculates d values from SHELX hkl data file.
CONVROT Converts the rotation description from any molecular-replacement system to any other.
ConvX For converting between different X-ray powder diffraction file formats.
CoreSearch To identify and delimitate consensus elements. AG BIODV: Software Development for Molecular Biology
CORINA Fast and powerful 3D structure generator for small and medium sized, typically drug-like molecules. Its robustness, comprehensiveness, speed and performance makes CORINA a perfect application to convert large chemical datasets or databases.
COSET A new computer program which implements left coset decomposition algorithms to derive possible merohedral and pseudo-merohedral twin laws.
CRISP 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.
Crunch Direct methods method using Karle-Hauptmann matrices instead of triplet relation for solving difficult structures.
CRUSH Calculation of rigid unit mode spectrum for framework crystal structures.
CRYS Powder Indexing Suite for DOS/Windows (linking/incorporating DICVOL, ITO and TREOR) is now available on the CCP14 site.
CRYSCOMP-CRYSDRAW Set of two programs for crystallographic computing and drawing
CRYSCON 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.
CRYSFIRE 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
CrysPage 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 ( or
CrystalCMP "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."
CrystalDesigner Tool for building, studying and visualising all kinds of crystal structures.
Crystal Diffract 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.
CrystalExplorer Designed principally to calculate, display and colour the Hirshfeld surface for a chosen molecule, or cluster or atoms, within a crystal.
Crystalff Alternative utility to ATOMS containing most of the features of this standard program for converting crystallographic data to FEFF input.
Crystal hack 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
Crystallographica Toolkit aimed at all scientists whose work involves crystallography. Combining an easy-to-use Microsoft Windows interface with a powerful and flexible crystallographic engine, it can serve as a ‘friendly crystallographer’ for the non-specialist, but has more than enough power to satisfy the most demanding professional. Ideal for teaching too!.
Crystallographica Search-Match Search match program for use with the International Centre for Diffraction Data's PDF databases: search algorithm for multi-phase identification, search using raw data, peak data or a combination of the two, Boolean PDF card retrieval and display, interface to Crystallographica, peak search and background subtraction tools, powder pattern simulation.
Crystallographic Tool Symmetry Equivalent Positions Generator CGI-bin
Crystallographic Toolbox Collection of fundamental procedures for Computational Crystallography. Currently includes a unit cell toolbox, a space group toolbox (sgtbx) and an element toolbox for the handling of scattering factors and other element properties.
CrystalMaker CrystalMaker is an efficient and user-friendly way to visualise crystal and molecular structures. It features: * A powerful 3D graphics engine that delivers photorealistic output: ideal for textbooks and journals. * A wide variety of import and export formats, including Collada3D, CIF, XYZ and DL_POLY. * Simulation of X-ray and neutron diffraction patterns. * Full lattice and symmetry support with a space-groups browser and symmetry editor.
Crystal Monitor 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.
Crystal Office 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 Crystal Packing Visualization
CRYSTAL PALACE 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
CrystalPlan CrystalPlan is a highly efficient experiment-planning software developed to maximize the use of available beam time per sample per experiment.
Crystals The CRYSTAL system consists of CRYSTALS, Cameron and specially recompiled versions of SIR92 and SHELXS. SIR and SHELXS provide the direct methods. Crystals and Cameron provide everything else including absorption corrections, data reduction, powerful atomic and structural parameter editor, hydrogen atom placement, graphical model of the structure, sophisticated refinement with constraints and restraints, various weighting schemes for Fobs, analysis of residuals, Fourier maps and contour plots, publication tables and cifs, and colour thermal ellipsoid plots.
CRYSTALS enhancements The modified restraint described here feeds information from the better defined atom to the more poorly defined atom with minimal feedback.

Crystalsim is a simple freeware program used to simulate XRD {hkl} data. Crystalsim automatically index {hkl} planes for the given 2-Theta X-ray diffraction (XRD) data for any crystal system.

Project URL Download Link:

Designed by: M Kanagasabapathy, Assistant Professor, Department of Chemistry, Rajus' College, Affiliated to Madurai Kamaraj University, Rajapalayam (TN), PIN 626117 INDIA. email:

Crystalsim Crystalsim is a simple freeware program with a neat graphical user interface for X-ray diffraction (XRD) data analysis . It can simulates all possible {hkl} planes data for the selected crystal. Crystallographic Information File (.cif) can also be used. Analyze both powder diffraction and single crystal data . Indexed at International Union of Crystallography (IUCR). Crystalline lattice parameters such as ‘a’, ‘b’, ‘c’ as well as interfacial angles such as alpha, beta, gamma can also be entered manually. Processed data can be saved as .csv file format.
Crystal Studio 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
CRYSTALVIEW Unit cell and stereoprojection drawing program by Tom H Kosel at University of Notre Dame.
CrystalWalk CrystalWalk is a crystal editor and visualizer software designed for teaching materials science and engineering. Based in WebGL/HTML5, it provides an accessible and interactive platform to students, professors and researchers. CrystalWalk proposes an unprecedented step-by-step crystal structure creation approach, imparting the concept of lattice and motif through active and conscious user interaction. Additionally, a comprehensive set of didactic functionalities is also available, as an online content publication platform for sharing interactive crystal structures, a “didactic narratives” tool that enables users to generate interactive classes based on predefined animated sequences as well the support for advanced interaction and virtual reality technologies as Oculus Rift, Google Cardboard, LEAP Motion, multi-touch devices and 3D printing technologies. The process of development and implementation of CrystalWalk was guided by principles of free software, accessibility and democratization of knowledge, adopting state of art technologies for the development of interactive web applications, such as HTML5/WebGL, service oriented architecture (SOA) and responsive, resilient and elastic distributed systems. CrystalWalk is an open-source project developed by Fernando Bardella and Ricardo Leal Neto’s research at the Nuclear Energy Research Institute (IPEN) / Brazilian National Nuclear Commission (CNEN) at University of São Paulo (USP). Source code is available at and an online instance of the platform can be accessed at
Crystana Liebau classification of silicates,ring statistics for tetrahedral networks, interactive graphical display
CrysTBox CrysTBox is a set of tools for crystallographic visualization and automated analysis of TEM images. The analytical tools employ artificial intelligence and computer vision in order to automatically index diffraction patterns, measure d-spacings and interplanar angles or estimate sample thickness. The employed algorithms allow even for sub-pixel precision. Possible input images include SAED, CBED, nanodiffraction or ring diffraction. Visualization tools emphasize interactivity and functional interconnection in order to visualize functional relations and provide better understanding of experimental data. They can visualize single structure as well as an intergrowth of two misoriented structures. Visualization modes include unit cell, diffraction, stereographic projection and IPF.
CrystFEL A software suite for snapshot serial crystallography. CrystFEL is a young software project created for use in the very new and rapidly developing field of serial femtosecond crystallography, and so new features and improvements to the analysis pipeline are currently under active development.
CSD Crystal Structure Determination package (CSD) for crystal structure treatment using X-ray/synchrotron/neutron experimental data from either powder or single crystal. It exists in two versions: CSD-4 is PC based and menu driven software that runs under MS-DOS using color graphic output and WinCSD for Windows supports mouse, copy/paste, print, long file names, and much more. Both versions are distributed by STOE & Cie GmbH. For more information, please contact Dr Juri Grin (
CSD2RES Reads a Cambridge Structural Database DAT file and extracts the structures as SHELX refcode.RES files(Non-interactive).
Csdshl A utility program for converting Cambridge Structural Database atom coordinate files to SHELX format.
CSIR CSIR (pronounced caesar) is an information resource for chemistry software, its development, and its use (in the broadest sense). It brings together a great deal of information scattered across the Internet, often hard to find and use, and makes it easily available to anyone with a web browser
CTEAS The coefficient of thermal expansion analysis suite (CTEAS) has been developed to calculate and visualize thermal expansion properties of crystalline materials in three dimensions. The software can be used to determine the independent terms of the second-rank thermal expansion tensor using hkl values, corresponding dhkl listings and lattice constants obtained from powder X-ray diffraction patterns collected at different temperatures. Using CTEAS, a researcher can also visualize the anisotropy of this essential material property in three dimensions. Available from Professor Waltraud M. Kriven (
CUBINDEX Applicable to cubic systems only (!). Many indexing programs for a general crystallographic system are freely available nowadays. Many of them do the indexation only. This program (at present only for cubic systems), does many useful additional tasks.
CUFOUR Many-beam dynamical calculation (Schu0062lin and Stadelmann, 1987) of CTEM and CBED contrast of some defects (dislocations, planar faults, interfaces) in cubic, tetragonal and hexagonal crystals.
CVIS : ICSD display software