Programs

The programs below are useful in the world of crystallography.

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SHELXL

Register at https://shelx.uni-goettingen.de/register.php and follow the instructions.

Windows: Download the windows installer file (install_shelx_win32.exe or install_shelx_win64.exe). Do not download the files from within the win32/ or win64/ folder (the latter contain Shelxl 2019.1. At the Summer Course we will be using ShelXL 2018.3).

The download includes – among others – executables for shelXL (refinement), shelXS, shelXD, shelXT (solution) and shredcif (extraction of hkl and res file from complete cifs). Note where you save the files to for later use.

Note where you save the files to for later use.

OLEX2

Available at https://www.olexsys.org/olex2/docs/getting-started/installing-olex2/

The installation instructions for Windows and Mac and how to make OLEX2 recognize other programs see my Notes on OLEX2.

Optional: Once installed, please request and install the two Olex2 Extension Modules (also freeware). They cannot be installed by themselves but need to be installed after Olex2 itself is installed, by going to “Home > Extension Modules” in Olex2. Install “DrawPlus” and “ReportPlus”.

Platon (Windows)

A versatile crystallographic tool with extensive capabilities. Basis of most of checkCIF. A must have. No registration required.

Download Platon for Windows at https://www.chem.gla.ac.uk/~louis/software/platon/.

For the windows download, scroll down to the two download files (Taskbar and Executable). Please install the “Taskbar” (an executable install file) and replace the “Platon Executable” with the latest version (second download; no install, just unpack and copy and paste).

Vesta

Program for crystal structure visualization. It is distributed free of charge in binary format for noncommercial purposes.

Documentation and download at http://jp-minerals.org/vesta/en/

Avogadro

Avogadro is an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible high quality rendering and a powerful plugin architecture.

https://avogadro.cc/

OpenBabel (format conversion)

Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It’s an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.

http://openbabel.org/wiki/Main_Page

GSAS-II

The software has an “open source license” (https://subversion.xray.aps.anl.gov/trac/pyGSAS/wiki/SingleStepWindowsIllustrated#G2license).

The installation instructions are found at https://subversion.xray.aps.anl.gov/trac/pyGSAS/wiki/InstallWindows; the kit is ​https://subversion.xray.aps.anl.gov/admin_pyGSAS/downloads/gsas2full-Latest-Windows-x86_64.exe

It will install python 3.7 & all the required libraries and then install GSAS-II. There are some details in the instructions that need to be followed closely. When installing the software on one computer and then cloning it to others, the path cannot change (e.g. if installed as E:\Users\ACA\GSASII it must be the E: drive and same directory names on all. Network paths are fine, though.) Assuming windows, for the easy install option, this is a quick summary: https://subversion.xray.aps.anl.gov/trac/pyGSAS/wiki/InstallWindows and these instructions cover the same process but are pretty exhaustive : https://subversion.xray.aps.anl.gov/trac/pyGSAS/wiki/SingleStepWindowsIllustrated

FullProf (Rietveld analysis (structure profile refinement))

The FullProf program has been mainly developed for Rietveld analysis (structure profile refinement) of neutron (constant wavelength, time of flight, nuclear and magnetic scattering) or X-ray powder diffraction data collected at constant or variable step in scattering angle 2theta. The program can be also used as a Profile Matching (or pattern decomposition using Le Bail method) tool, without the knowledge of the structure. Single crystal refinement can also be performed alone or in combination with powder data. Time of flight (TOF) neutron data analysis is also available. Energy dispersive X-ray data can also be treated but only for profile matching.

https://www.ill.eu/sites/fullprof/php/programs.html

PowDLL

PowDLL is a .NET dynamic link library used for the interconversion procedure between variable formats of Powder X-Ray files. The DLL is capable of handling the most common file formats (binary and ASCII). The library can be used as a reusable component with any .NET language or as a standalone utility.

http://users.uoi.gr/nkourkou/powdll/