The FOX program was made for ab initio crystal structure solution from diffraction data (mostly powder diffraction data). Its most interesting features for ab initio structure determination are:

* a versatile description of the crystal contents: either isolated atoms , molecules described using a bond length, bond angles and dihedral angles, and polyhedra for inorganic compounds. You can describe your structure by using any combination of groups of atoms, using a chemist's or crystallographer knowledge about the connectivity in your sample to constrain possible solutions..

* an automatic correction for special positions and shared atoms between polyhedra, suitable for global optimization algorithms.

* the ability to use simultaneously multiple powder patterns (X-rays, neutrons), as well as single crystal data (e.g. extracted from a powder pattern)

* smart global optimization algorithms which can get out of false minima.

* a graphical interface (see the screenshots) with a 3D crystal structure view, with live updates during the optimization process.

Licenses GNU General Public License 2.0
Categories Data analysis Powder Diffraction Crystallography
Software Requirements -
Hardware Requirements -
Platforms Mac OS Linux Windows
Languages C++
Input Formats CIF
Output Formats XML CIF
Contact email
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Documentation / Tutorials

See tutorials on the FOX wiki


J. Appl. Cryst. 35 (2002), 734-743, V. Favre-Nicolin and R. Cerny,* FOX, 'free objects for crystallography': a modular approach to ab initio structure determination from powder diffraction*

Z. Kristallogr. 219 (2004) 847–856, V. Favre-Nicolin and R. Cerny. A better FOX: using flexible modelling and maximum likelihood to improve direct-space ab initio structure determination from powder diffraction

Instruments BM02 (ESRF)
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This software is used at these institutes
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