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|
|Hardware Requirements||-||Platforms||Mac OS Linux Windows|
|Output Formats||XML CIF|
|There is not a how-to for this software.|
|Documentation / Tutorials|
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