1. National Computational Infrastructure, The Australian National University, Acton, ACT 2601, Australia
2. Software for Chemistry & Materials, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands
3. Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland
4. National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland
5. Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, Valais, École Polytechnique Fédérale de Lausanne, CH-1951 Sion, Switzerland