Research project

materials design at the EXascale (DFM.AD003.120)

Thematic area

Physical sciences and technologies of matter

Project area

Materiali innovativi (DFM.AD003)

Structure responsible for the research project

Institute of structure of matter (ISM)

Project manager

Elisa Molinari
Phone number: 0592055628


Materials are crucial to scientific and technological advances and industrial competitiveness, and to tackle key societal challenges - from energy and environment to health care, information and communications, manufacturing, safety and transportation.
The current accuracy and predictive power of materials' simulations allow a paradigm shift for computational design and discovery, in which massive computing efforts can be launched to identify novel materials with improved properties and performance; behaviour of ever-increasing complexity can be addressed; sharing of data and work-flows accelerates synergies and empowers the science of big-data; and services can be provided in the form of data, codes, expertise, turnkey solutions, and a liquid market of computational resources.
Europe has the human resources, track record and infrastructure to be worldwide leader in this field, and we want to create a CoE in materials' modelling, simulations, and design to endow our researchers and innovators with powerful new instruments to address the key scientific, industrial and societal challenges that require novel materials.


The M A X CoE will be a pan-European hub for developers and end users of advanced HPC applications for materials design and discovery. It will catalyse transnational research cooperation and technology transfer, boosting scientific knowledge and industrial competitiveness while providing a business model for the delivery of services to the community. It will target the two core actions described above through these detailed objectives, each of them addressed by one or more work packages (WPs):

Obj1.1 designing a sustainable programming model for materials simulations
Obj1.2 identifying and responding to the scientific, technological and industrial needs of our communities
Obj1.3 delivery of the materials' informatics ecosystem for the automation of high-throughput calculations
Obj1.4 enabling exascale transition
Obj2.1 supporting end-users and integrating communities
Obj2.2 training of end users and software developers
Obj2.3 building, operating, and managing the CoE

Start date of activity



material, modelling

Last update: 02/06/2023