Atomistic simulation software suite stands out among 35 submissions from 17 Helmholtz centers
CP2K was awarded the main prize, the Scientific Originality Award. It is endowed with 5,000 euros that allow the organization of a workshop celebrating the 25th anniversary of the software package in 2026. All valid submissions were evaluated by 14 international experts. On this basis, a committee with representatives from the two Helmholtz bodies Helmholtz Federated IT Services (HIFIS) and Helmholtz Information and Data Science Academy (HIDA) as well as the Helmholtz Open Science Office chose the prize winners across three categories.
The CP2K open-source software package is an indispensable tool for quantum chemists and solid state physicists. It is one of the most widely used research software suites for simulating the behavior of atoms and molecules worldwide. Since its beginnings in 2002, the range of its methods and functions has been constantly expanded. It contains apps and algorithms for simulating the behavior of atoms and molecules based on “first principles”. This means that it is built exclusively on fundamental physical models.
The Center for Advanced Systems Understanding (CASUS) at Helmholtz-Zentrum Dresden-Rossendorf (HZDR) is one of the main contributors but CP2K is also being developed by scientists at organizations like University of Zurich, Paul Scherrer Institute (both Switzerland) and Paderborn University (Germany).
Additional information:
Prof. Thomas D. Kühne
Director
Center for Advanced Systems Understanding (CASUS) at HZDR
Press contact:
Dr. Martin Laqua
Officer Communications, Press and Public Relations
Center for Advanced Systems Understanding (CASUS) at HZDR
CASUS’ CP2K team provides user support, contributes to publications, promotes the software on conferences and workshops, and advises other developers in implementing additional features.
The Helmholtz Software Award aims to promote the development of professional and high-quality research software and to recognize the commitment to software as the basis of modern data science. The award is presented in three categories: Scientific Originality, Sustainability, and Newcomer, and comes with a total prize fund of 10,000 euros. The prize money is provided by HIDA from its Impulse and Networking Fund and divided among the three winning teams.
The 2024/2025 edition is the second installment of this initiative. The other two winning programs are FastSurfer (Human Brain MRI Analysis, Sustainability Prize, 3,000 euros) and MemBrain v2 (Cryo-ET Membranes Analysis, Newcomer Prize, 2,000 euros). The award ceremony will take place on November 24 in Berlin.
Additional information:
Prof. Thomas D. Kühne
Director
Center for Advanced Systems Understanding (CASUS) at HZDR
Press contact:
Dr. Martin Laqua
Officer Communications, Press and Public Relations Center for Advanced Systems Understanding (CASUS) at HZDR