Fox/ObjCryst++

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.