WinGX is a programs for solving, refining and analysing single crystal X-ray diffraction data for small molecules. It is fully compatible with the SHELX-2014 programs and has interfaces to the SirWare programs.
Windows
Academic Free License
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SHELX is a set of programs for the determination of small (SM) and macromolecular (MM) crystal structures by single crystal X-ray and neutron diffraction.
Windows
Linux
Mac
Commercial
Academic Free License
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ORTEP-3 is a Graphical User Interface (GUI) to make production of thermal ellipsoid plots much easier. Most of the commonly used features of ORTEP-III are directly available from the GUI.
Windows
Academic Free License
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Intermolecular interactions can be readily quantified using model energies built up from separate electrostatic, dispersion, polarization and exchange-repulsion terms, calibrated against dispersion-corrected density functional theory.
Windows
Linux
Mac
Commercial
Academic Free License
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Olex2 is a simple to use program containing everything you need to solve, refine and finish small-molecule crystal structures using an intuitive user interface, honed over ten years of developmen
Windows
Linux
Mac
Open Source
Commercial
Academic Free License
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PLATON is a versatile crystallographic tool implementing a large variety of standard geometrical calculations, tests, utilities, graphics, several filters and the SQUEEZE option for handling disordered solvents.
Windows
Linux
Mac
Commercial
Academic Free License
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WinPLOTR is a software to plot powder diffraction patterns. It can be used to plot raw or normalized data files coming from neutron and X-ray diffractometers (conventionnal or synchrotron radiation) as well as as Rietveld files created by the Fullprof refinement program.
Windows
Commercial
Academic Free License
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TOPAS-Academic is a general non-linear least squares system driven by a scripting language. Its main focus is in crystallography, solid state chemistry and optimization.
Windows
Commercial
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Mercury offers a comprehensive range of tools for 3D structure visualization and the exploration of crystal packing and as the visualiser of choice within the crystallographic community.
Windows
Linux
Mac
Commercial
Academic Free License
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Materials Studio is a complete modeling and simulation environment designed to allow researchers in materials science and chemistry to predict and understand the relationships of a material's atomic and molecular structure with its properties and behavior.
Windows
Linux
Commercial
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A program to analyze and visualize atoms in molecules.
Windows
Commercial
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a program to generate energy-vector models
Windows
Linux
Mac
Academic Free License
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Jana2006 is a crystallographic program focused to solution, refinement and interpretation of difficult, especially modulated structures
Windows
Linux
Academic Free License
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