European research and supercomputing centres and leading computer hardware and simulation software manufacturers are joining forces at the MaX (MAterials design at the eXascale) European Centre of Excellence. The MaX project develops simulation software for materials science. It will also focus on the efficient use of exascale supercomputers in its third phase, in which scientists from IT4Innovations National Supercomputing Center are also involved. This will open up new possibilities for designing and testing materials for applications in critical areas such as clean energy, new IT technologies, and manufacturing.

Materials science is fundamental to most technologies that characterise our society today and that will shape our future. Materials discovery and the ability to design and synthesise new materials with specific properties are essential to technological progress, as well as to overcoming the most critical challenges we face today, such as sustainability, environmental protection, energy security, and good healthcare. In an era when supercomputers offer unprecedented computing and processing power, the MaX project brings together 16 renowned European research and supercomputing centres, universities, and private companies working in this field to develop the tools to exploit such powerful hardware. 

Unlike projects, European Centres of Excellence are longer term and cover the needs of one community (cosmology, energy, and materials science). MaX is entering its third phase, focusing on the simulation, study, and design of new materials for various applications. The new members of the project also include IT4Innovations National Supercomputing Center, which is part of VSB - Technical University of Ostrava. The MaX Centre of Excellence is funded by the European Union and supported by the EuroHPC Joint Undertaking and its member states. 

High-level theoretical modelling and reliable computer simulations are fundamental for materials science because they allow researchers to study the fundamental phenomena of matter and then use this knowledge to design new materials with optimal properties for specific applications. "The MaX project uses quantum mechanical descriptions of matter to develop simulation software proving a potent tool for this purpose. It focuses not only on their further development but especially on their optimisation so that they can run on new exascale supercomputers," explains Lubomír Říha from the Infrastructure Research Laboratory, who is the project's Principal Investigator at IT4Innovations. 

"Our team leads a work group focused on co-design, testing new computing technologies, and evaluating and improving the energy efficiency of simulation software. In addition, we will be in charge of creating workflows and developing tools for running them on exascale computers in the MaX project. Moreover, we are also part of a work group that optimises the performance and scalability of materials science software," says Lubomír Říha. At IT4Innovations, materials science is one of the most frequently researched fields; in past years, projects in the field of materials science have received the most computational resources. 

The kick-off meeting of the project partners was held on 21 and 22 February in Modena, Italy. As a European Centre of Excellence, the MaX project will be heavily involved in research and training, awareness raising, and educational activities over the next four years. More information can be found on the website