1. Karlsruhe Institute of Technology (KIT) Institute of Nanotechnology KIT 76344 Eggenstein‐Leopoldshafen Germany
2. Nanomatch GmbH 76185 Karlsruhe Germany
3. Karlsruhe Institute of Technology (KIT) Steinbuch Centre for Computing 76344 Eggenstein‐Leopoldshafen Germany
4. Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL) École Polytechnique Fédérale de Lausanne Lausanne CH‐1015 Switzerland
5. National Centre for Computational Design and Discovery of Novel Materials (MARVEL) IBM Research Europe Rüschlikon CH‐8803 Switzerland
6. Department of Energy Conversion and Storage Technical University of Denmark Kgs. Lyngby DK‐2800 Denmark
7. Dassault Systèmes BIOVIA 334 Science Park Cambridge CB4 0WN UK
8. Max‐Planck‐Institut für Eisenforschung Department Computational Materials Design 40237 Düsseldorf Germany