1. Université de Rennes, CNRS, IPR (Institut de Physique de Rennes), UMR 6251, Rennes 35000, France
2. Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom
3. Department of Materials and National Graphene Institute, The University of Manchester, Manchester M13 9PL, United Kingdom
4. Advanced Research Computing Centre, University College London, London WC1H 0AJ, United Kingdom
5. Informatics Institute, University of Amsterdam, Amsterdam 1098 XH, The Netherlands