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Materials design at the eXascale

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MaX-3 enables materials modelling, simulations, discovery and design at the frontiers of the current and future High Performance Computing (HPC), High Throughput Computing (HTC) and data analytics technologies. We enable quantum materials discovery and design for frontier science and industrial innovation.

Materials are crucial to scientific and technological advances, to industrial competitiveness, and to tackling key societal challenges – from energy and environment to health care, information and communications, manufacturing, safety and transportation. MaX is on a mission to develop technologies and make them available for a large and growing base of researchers in the materials domain. Our challenge lies in redesigning community codes for quantum mechanical materials simulations and the data ecosystem to take full advantage of the new, disruptive computational power. 

 

Our goals:

  • Bringing the most successful and widely used open-source, community codes in quantum simulations of materials towards exascale and extreme scaling performance.
  • Enabling the convergence of HPC and HTC with data analytics to improve materials research and innovation.
  • Promoting co-design activities and ensuring that future HPC architectures are well-suited for materials domain applications and vice versa.
  • Engaging academic and industrial communities by offering professional trainings, and supporting code users and developers by providing workflows and turn-key solutions.

 

Partners

In its third phase, MaX gathers 14 partner institutes and 2 affiliated entities distributed across six European countries: Italy, France, Spain, Slovenia, Czech Republic, and Germany. 

 

Funding

MaX – Materials design at the eXascale has received funding from the European High Performance Computing Joint Undertaking and Participating Countries in Project (Czechia, France, Germany, Italy, Slovenia and Spain) under grant agreement no. 101093374.

 

 

Latest MaX News

News from Materials design at the eXascale

22. November 2024

MaX codes achieve performance and scalability on different EuroHPC architectures MaX released its “Performance and Scalability” brochure, gathering the latest

>> Read More


Past News

FocusCoE at EuroHPC Summit Week 2022

24. March 2022

With the support of the FocusCoE project, almost all European HPC Centres of Excellence (CoEs) participated once again in the EuroHPC Summit Week (EHPCSW) this year in Paris, France: the first EHPCSW in person since 2019’s event in Poland.

>> Read More

FocusCoE Hosts Intel OneAPI Workshop for the EU HPC CoEs

4. March 2022

On March 2, 2022 FocusCoE hosted Intel for a workshop introducing the oneAPI development environment. In all, over 40 researchers representing the EU HPC Centres of Excellence (CoEs) were able to attend the single day workshop to gain an overview of OneAPI.

>> Read More

Looking for news on all CoEs? Visit the >> CoE news page

Runtime: 01/2023 - 12/2026

In the Spotlight

 
In the Spotlight
Logos of the MaX Lighthouse codes.
MaX software development update (April 2025)

Over the past two years, MaX has made significant strides in developing and optimizing simulation software able to run on exascale supercomputing…

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In the Spotlight
Gray background with red molecular pattern.
Two Years of "MaX Centre of Excellence"

As MaX reached the halfway point of the project in 2025, we took a moment to pause, reflect on the results achieved, and look ahead to what’s next.…

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In the Spotlight
Orange and violet background with molecular pattern.
“Voices of MaX” brings Materials Science and High-Performance Computing to the p

MaX Centre of Excellence (CoE) launches a new podcast series titled “Voices of MaX”, designed to open the doors of advanced materials research and…

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In the Spotlight
Insights from MAterials design at the eXascale
Insights from MAterials design at the eXascale

MaX software achieve performance and scalability on different EuroHPC architecturesMaX ‘Performance and Scalability’ brochure gathers the latest…

read more

Blog

 
Blog
Aeral view of the participants and organizers of the school. Group photo.
MaX school: "Excited states in complex materials by MBPT methods"
From May 19–23, 2025, MaX Centre of Excellence held a school on excited states in complex materials using MBPT methods. The program focused on…
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Blog
Collage of pictures from the event.
MaX Silver Sponsor of AI4AM2025: Advancing AI Applications in Materials Science
MaX Centre of Excellence was proud to be a Silver Sponsor of the Artificial Intelligence for Advanced Materials 2025 (AI4AM2025) conference, which…
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Success Stories & Use Cases

 
  CoE MaX-3
Success Story


max-success-story-01
Success Story: AiiDA Platform Accelerates Materials Discovery

Highlighted Centre of ExcellenceMAX (MAterials design at the eXascale) is a European Centre of Excellence which enables materials modelling,…

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