Software Directory

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.

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!.

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.

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.

CrystalPlan is a highly efficient experiment-planning software developed to maximize the use of available beam time per sample per experiment.

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.

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: https://sourceforge.net/projects/crystalsim/

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

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.

XRD {hkl} Crystal Data Simulation Tool

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

There are seven types of crystal systems:
1.Cubic 2.Tetragonal 3.Hexagonal 4.Rhombohedral 5.Orthorhombic 6.Monoclinic and 7.Triclinic

Select the Crystal type to be analyzed.

Enter suitable crystalline lattice parameters such as ‘a’, ‘b’, ‘c’ as well as interfacial angles such as alpha, beta, gamma.
Enter 2Theta diffraction angle in and wavelength of X-rays.

Crystalsim index the Miller indices {hkl} planes and simulate the theoretical interplanar d-spacing and the relative error associated with the iterations.

Download URL:
https://sourceforge.net/projects/crystalsim/

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

Unit cell and stereoprojection drawing program by Tom H Kosel at University of Notre Dame.

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 https://github.com/gvcm/CWAPP and an online instance of the platform can be accessed at http://cw.gl

Liebau classification of silicates,ring statistics for tetrahedral networks, interactive graphical display

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.

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.

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 (GRIN@cpfs.mpg.de)

Reads a Cambridge Structural Database DAT file and extracts the structures as SHELX refcode.RES files(Non-interactive).

A utility program for converting Cambridge Structural Database atom coordinate files to SHELX format.

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

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 (kriven@illinois.edu)