The first edition of the joint NCC & CoE Success Stories has just been released. Published by HLRS on behalf of the EuroCC 2/EuroCC4SEE and CASTIEL2 consortium, the booklet highlights achievements of the European NCCs and CoEs in the fields of High-Performance Computing, High-Performance Data Analytics, and Artificial Intelligence.
The first edition of the joint NCC & CoE Success Stories is now online. The publication showcases how the National Competence Centres (NCCs) and the Centres of Excellence (CoEs) are working together to strengthen Europe’s leadership in advanced computing. CASTIEL2 plays a central role by coordinating these efforts, fostering collaborations, and supporting both NCCs and CoEs to maximize impact on science, industry, and society.
The Eauropean CoEs are projects focused on advancing scientific codes and workflows for the exascale era, tackling challenges from climate modeling to materials science. As the designated Centre of Excellence for materials design at the exascale, MaX is proud to be featured in this collection. Our team contributed two success stories:
- Predicting potential SARS-CoV-2 mutations of concern via full quantum mechanical modelling (pag 160): This success story showcases how cutting-edge quantum simulations, enabled by the MaX Centre of Excellence, were used to predict future mutations in the SARS-CoV-2 virus. By simulating the interaction between the viral spike protein and the human ACE2 receptor at the electronic level, scientists successfully identified the A484K mutation 20 months before it appeared in real-world variants. This demonstrates the power of high-performance computing (HPC) in accelerating biomedical research and supporting global pandemic preparedness.
- Co-design and optimisation of Quantum ESPRESSO mini-app for future EuroHPC clusters (pag 162): This success story highlights a collaborative effort led by the MaX Centre of Excellence to optimise Quantum ESPRESSO, a key materials modelling code, for next-generation EuroHPC systems. By extracting and enhancing a mini-app from Quantum ESPRESSO, partners focused on performance-critical components to unlock new levels of efficiency. The work demonstrates how industry and science can join forces to advance materials research and HPC technology in Europe, ensuring readiness for exascale computing and beyond.
We invite readers to explore the booklet and discover the breadth of innovation made possible thanks to the European HPC ecosystem.
Read the booklet announcement on the HPC in Europe portal: New NCC & CoE Booklet Published
Download the booklet: NCC&CoEBooklet2025.pdf