Software
We are interested in the development of ‘intelligent’ and user-friendly data analysis software for the study of small angle scattering (SAS), reflectometry, and grazing incidence small angle scattering (GiSAS). This involves the use of molecular dynamics and Monte Carlo simulations to compare with experimental results, as well as the use of sophisticated statistical analysis arising from Markov Chain Monte-Carlo analyses of traditional methods (Partial Structure Factor and Abelè matrix formalism). The ambition is that this will lead to the development of user-friendly software that will make use of high-performance computing resources available at central facilities such as ISIS and Diamond Light Source.
This has lead to the development of falass, a Python package that will reflectivity profiles from molecular simuation data. This software is currently in an alpha stage (active development) but if you are interested in being an alpha or beta user please contact Andrew.
Additionally, the group has been contributing to the development of refnx, an open-source python package for the analysis of reflectivity data.