FOX, Current State and Possibilities

• Main Authors: Radovan Černý, Vincent Favre-Nicolin, Jan Rohlíček, Michal Hušák
• Format: Article
• Language: English
• Published: MDPI AG 2017-10-01
• Series: Crystals
• Subjects: powder diffraction; crystal structure solution; global optimization; Reversed Monte Carlo; simulated annealing
• Online Access: https://www.mdpi.com/2073-4352/7/10/322

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.