FOX, Current State and Possibilities

Radovan Cerny (1) , Vincent Favre-Nicolin (2, 3) , Jan Rohlicek (4) , Michal Husak (5)

1 Univ Geneva, Crystallog Lab, DQMP, 24 Quai Ernest Ansermet, CH-1211 Geneva, Switzerland
2 ESRF - European Synchrotron Radiation Facility
3 NRS - Nanostructures et Rayonnement Synchrotron
4 Acad Sci Czech Republ, Inst Phys, Dept Struct Anal, Na Slovance 2, Prague 18221, Czech Republic
5 UCT Prague, Dept Solid State Chem, Tech 5, Prague 16628, Czech Republic

FOX (Free Objects for Xtallography) is a computer program for solving crystal structures of all types of compounds using the powder data (but also the single crystal data) measured using X-ray, neutron and electron diffraction. It works in direct space using the reversed Monte Carlo algorithm of global optimization. Since its release fifteen years ago, it has developed into a powerful tool, simplifying the powder pattern analysis starting from the background determination, indexing and space group selection over the structure modelling using various pre-programmed structural fragments up to the validation of the proposed structural model

Mots clés: Reversed Monte Carlo; crystal structure solution; global optimization; powder diffraction; simulated annealing

Domaines: Sciences du Vivant [q-bio]

Radovan Cerny, Vincent Favre-Nicolin, Jan Rohlicek, Michal Husak. FOX, Current State and Possibilities. Crystals, 2017, 7 (10), 10 p. ⟨10.3390/cryst7100322⟩. ⟨hal-01721588⟩