Avogadro is an advanced molecule editor and visualizer designed forcross-platform use in computational chemistry, molecular modeling,bioinformatics, materials science, and related areas. It offersflexible high quality rendering and a powerful pluginarchitecture.

Apr 13, 2021 CASTEP (tested with the academic version; currently only available on request) If you would like support to other plane-wave (PW) code(s) to be added to BandUP, then: Please send me a subroutine that reads the wavefunctions produced by your PW code. Take a look at the routines we have already implemented for the supported PW codes to have an. Cast free download - Rain Cast, Sea Cast, Any Cast, and many more programs. The jump in version numbers from 8 to 16.1 is a result of CASTEP’s change of version numbering. There are no versions 9-15. Serial (1 CPU core) and Parallel versions of CASTEP were compiled. Materials Studio is a modeling and simulation environment designed to allow to predict and understand the relationships of a material’s atomic and molecular structure with its properties and behavior. With it one can construct, manipulate and view models of molecules, crystalline materials, surfaces, polymers, and mesoscale structures. The 3DEXPERIENCE Platform delivers 3D modeling, content & simulation, social & collaborative innovation & information intelligence for your business.

• Cross-Platform: Molecular builder/editor for Windows, Linux, and Mac OS X.
• Free, Open Source: Easy to install and all sourcecode and documentation is available to modify or extend.
• International: Translations into Chinese, French, German, Italian,Russian, Spanish, and others, with more languages to come.
• Intuitive: Built to work easily for students and advanced researchers both.
• Fast: Supports multi-threaded rendering and computation.
• Extensible: Plugin architecture for developers, including rendering, interactive tools, commands, and Python scripts.
• Flexible: Features include Open Babel import of chemical files, input generation for multiple computational chemistry packages, crystallography, and biomolecules.
• How to cite Avogadro: The Avogadro Paper

News

• Results from 2018 Community Survey
• 2018 Avogadro User Meeting
• Avogadro Part of Google Summer of Code 2018
• Support Avogadro through Open Collective
• Avogadro 1.90.0 Released

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What is Profex?

Profex is a graphical user interface for Rietveld refinement of powder X-ray diffraction data with the program BGMN. It provides a large number of convenience features and facilitates the use of the BGMN Rietveld backend in many ways.

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Key features

• Support for a variety of raw data formats, including all major instrument manufacturers (Bruker / Siemens, PANalytical / Philips, Rigaku, Seifert / GE, and generic text formats)
• Export of diffraction patterns to various text formats (ASCII, Gnuplot scripts, Fityk scripts), pixel graphics (PNG), and vector graphics (SVG)
• Batch conversion of raw data scans
• Automatic control file creation and output file name management
• Conversion of CIF and ICDD PDF-4+ XML structure files to BGMN structure files
• Export of refined crystal structures to CIF and Castep CELL format
• Internal database for crystal structure files, instrument configuration files, and predefined refinement presets
• Computation of chemical composition from refined crystal structures
• Batch refinement
• Export of refinement results to spreadsheet files (CSV format)
• Context help for BGMN variables
• Syntax highlighting
• Enhanced text editors for structure and control file management and editing
• Generic support for FullProf.2k as an alternative Rietveld backend to BGMN
• And many more…

Profex runs on Windows, Linux, and Mac OS X operating systems and is available as free software licensed under the GNU General Public License (GPL) version 2 or any later version.

Video tutorials

August 12, 2020. Check out our brand new YouTube channel Profex Tutorials. We will periodically publish new tutorials for selected topics. The first episode explains installation and setup of Profex on three different platforms:

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Profex 4.2 released

August 05, 2020. Profex, our software for Rietveld refinement of powder X-ray diffraction data (XRD), continues to gain popularity and is now established worldwide in the material and earth sciences communities. With the new version 4.2, it has received some long-awaited features that make it easier to use for new and experienced users. As always, Profex remains available as open-source software and is free for academic and commercial use. Visit the What’s new page for an overview of the new features, and download the latest version for Windows, Mac OS or Linux from the Download page.

Feature highlights in version 4.2

Import of CIF structure files has further been improved. Most CIF files require no user input anymore. Wyckoff symbols are determined automatically.

Creating instrument configurations has always been a major obstacle for new users. A brand new graphical instrument editor is easier and more attractive to use. It guides users through the process of creating configuration files for their own devices.

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The search-match module for phase identification was introduced with Profex 4.0. With version 4.2, it supports chemical restrictions, which gives more control over the search process and improves the match rate and processing speed.

Reference

Profex and BGMN are free to use and share, but users are kindly asked to cite the following open access publication if results generated with Profex are published in any form:

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DOI: doi:10.1107/S1600576715014685