* Corresponding authors

^a School of Chemistry, University of Southampton, Southampton, UK
E-mail: g.hyett@soton.ac.uk

^b Department of Chemistry, University College London, 20 Gordon Street, London, UK

^c Research Computing Service, Information and Communication Technology, Imperial College London, London, UK

^d Department of Materials Science and Engineering, Norwegian University of Science and Technology (NTNU), Trondheim 7491, Norway