Crystallography
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- ARITVE
- Modelling amorphous structures by a Rietveld-type refinement of the atomic coordinates. Windows 9x/NT platform.
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- BRASS - Bremen Rietveld Analysis and Structure Suite
- A suite of programs covering tasks from raw data display over Rietveld refinement, structure completion via Fourier and Grid search methods, stress/strain and crystallite size analysis and quantitative phase analysis to high quality structure drawing and crystal chemical calculations.
- 43
- BUSTER-TNT
- A software system for crystallographic structure determination by Bayesian statistical methods. Irix and Linux platforms.
- 45
- CrystalDesigner
- Tool for building, studying and visualizing all kinds of crystal structures. MacOS platform.
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- Crystals
- The software package for single crystal X-ray structure refinement and analysis consists of CRYSTALS, Cameron and specially recompiled versions of SIR92 and SHELXS.
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- DIRDIF
- A computer program system for crystal structure determination by Patterson methods and direct methods applied to difference structure factors.
- 48
- Debyer
- The program takes as an input a file with atom positions and can output X-ray and neutron powder diffraction pattern, total scattering structure function, pair distribution function and related functions.
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- EPMR
- A general-purpose program for crystallographic molecular replacement. Precompiled binaries available for Linux, Mac OS X and MS Windows.
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- ESPOIR
- Open source software for solving crystal structures from powder diffraction data (or single crystal data) by Monte Carlo methods.
- 51
- EUHEDRAL
- Refinement of crystal shape against the intensities of multiple measured reflections coming from redundant area detector data for an analytical absorption correction. Needs the PLATON package.
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- Endeavour
- A program designed for the solution of crystal structures from powder diffraction data. Its concept implies a combined global optimization of the difference between the calculated and measured diffraction pattern and of the potential energy of the system.
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- GSAS
- Set of programs for the processing and analysis of both single crystal and powder diffraction data.
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- HKL
- The triad of Denzo, XDisplayF and Scalepack: programs to visualize and interpret x-ray diffraction images.
- 56
- IUCr: Enhanced figures
- Interactive visualizations of crystal and molecular structures. They use the open-source Java program Jmol and can contain author-created scripts to show different aspects of the structure.
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- Jana2006
- System for solving and refinement of regular, modulated and composite structures from monocrystal and powder diffraction data.
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- KPLOT
- Multi-purpose tool for crystal structure visualization and analysis, free download, available for Windows and Linux