Sebastian Kokott 1,2 , Andreas Marek 3 , Florian Merz 4 , Petr Karpov 3 , Christian Carbogno 1 , Mariana Rossi 5 , Markus Rampp 3 , Volker Blum 6 and Matthias Scheffler 1 1 The NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin, Berlin, Germany 2 Molecular Simulations from First Principles e.V., Berlin, Germany 3 Max Planck Computing and Data Facility, Garching, Germany 4 Lenovo HPC Innovation Center, Stuttgart, Germany 5 MPI for the Structure and Dynamics of Matter, Hamburg, Germany 6 Thomas Lord Department of Mechanical Engineering and Materials Science, Duke University, Durham, USA