FOX, `free objects for crystallography': a modular approach to ab initio structure determination from powder diffraction

Abstract

A new program has been developed for ab initio crystal structure determination from powder diffraction data (X-ray and neutron). It uses global-optimization algorithms to solve the structure by performing trials in direct space. It is a modular program, capable of using several criteria for evaluating each trial configuration (e.g.multi-pattern). It is also modular in the description of the crystal content, with the possibility of describing building blocks in the sample, such as polyhedra or molecules, and with automatic adaptive handling of special positions and sharing of identical atoms between neighbouring building blocks. It can therefore find the correct structure without any assumption about the connectivity of the building blocks and is suitable for any kind of material. Several optimization algorithms (simulated annealing, parallel tempering) are available, with the possibility of choosing the convergence criterion as a combination of available cost functions. This program is freely available for Linux and Windows platforms; it is also fully `open source', which, combined with an object-oriented design and a complete developer documentation, ensures its future evolution.