Andrew McCluskey wins IUCr Journals prize

Andrew McCluskey is presented with the IUCr prize certificate by Andrew Allen and Jill Trewhella at SAS2018

Diamond PhD Student Andrew McCluskey (based at beamlines I22, and I07), has won the IUCr Journals Prize for Best Student Lecture at SAS2018, an International Conference on Small Angle Scattering research.

This prize recognised his efforts in progressing scientific programming knowledge and open source education, as he presented “An Open-Source Python Library for Teaching the Interaction Between Molecular Simulation and Scattering”. The research looks at implementing programming education for chemistry students for modelling molecular simulation.



Andrew joined Diamond in October of 2015, whilst studying at the University of Bath. His PhD project (in collaboration with lead supervisor Prof Karen Edler and Prof Stephen Parker of the University of Bath), focusses on data simulations with a focus on small angle scattering for soft matter, and programming to help guide scientific analysis, working jointly with Dr Andy Smith, Beamline Scientist at I22, and Dr Jonathan Rawle at I07 to progress his research.

Andrew presented two papers at the SAS2018 conference, one focussing on modelling micellar formation, and the other presenting “An open-source python library for teaching the interaction between molecular simulation and scattering”, which was recently published in The Journal of Open Source Education (JOSE). The paper discusses an open-source educational platform Andrew and his team developed, which sought to teach chemistry students programming skills to allow them to create atomistic and molecular simulations. This platform is now being used in teaching labs at Bath to help students calculate small angle scattering and diffraction patterns directly from these simulations.

Figure 1. An example of the Interactions sampling class during a molecular dynamics
simulation, as presented in Andrew's paper.
Figure 1. An example of the Interactions sampling class during a molecular dynamics simulation, as presented in Andrew's paper.


The paper presentation focussed on the development of the work, emphasising the importance of simulation to supplement small angle scattering research, and programming education. Andrew demonstrated in real-time during the talk how to create a simulation with the software for the attendees, which impressed the IUCr judging panel.

The IUCr prize consists of a certificate, and an Open Access voucher for the Journal of Applied Crystallography. The award was established to recognise student paper presentations with particular impact in the field of structural communications. The IUCr is an International Scientific Union, which aims to promote international cooperation in crystallography, to the publication of crystallographic research, and to form a focus for the relations of crystallography to other scientists.

Andrew’s work, as well as the software repository on github with full notation can be found online here

Related Publication:

McCluskey et al., (2018). pylj: A teaching tool for classical atomistic simulation . Journal of Open Source Education, 1(2), 19,