Software

Software for data analysis of disordered materials data

The software has been developed within this group (Gudrun, Intmer, EPSR) or elsewhere (RMCProfile, PDFfit). All of the software is freely available; please acknowledge in your papers the use of this software as specified for each of them.

Data analysis

Gudrun is a suite of programs with a graphic interface for the full correction of neutron diffraction data from SANDALS and other instruments, that goes from the raw data to the structure factor.

Gemsqraw and Intmer are programs for the data reduction of GEM data for disordered systems. These programs are maintained by Alex Hannon.

Data modelling

EPSR is a Monte Carlo based modelling program that allows the reconstruction of a 3D model of the system under study, inputting information from the diffraction data in an iterative way. It’s best suited for molecular liquids and glasses.

RMCProfile is a Reverse Monte Carlo based modelling program that allows the reconstruction of a 3D model of the system under study, which fits the experimental data. It’s best suited for glasses and disorder in crystalline systems.

PDFfit is a program for the full profile structural least square refinement of the atomic pair distribution function (PDF). It’s best suited for glasses and disorder in crystalline systems.

Data base of neutron data

There is a database of neutron data with some basic reference material. We are trying to expand this, so you if want to contribute to this please e-mail us. Or maybe you may want to setup you own data base and send us a link.

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