MaX Code Suite leads the innovative research for materials, modelling and simulation toward a new era

MaX (Materials design at the exascale) and its partners are leading the research of innovative materials, modelling and simulation toward a new era. MaX has achieved an ambitious goal of enabling the exascale transition in the materials domain through cutting-edge HPC (High-Performance Computing) technologies.

The European Centre of Excellence (CoE) has a vast and constantly evolving ecosystem of advanced programming models, novel code suites, new algorithms, domain-specific libraries and more that will be elaborated in this second wave of MaX CoE [2018-2021].

In its revolutionary idea, MaX and its partners created one of the major open-source communities in HPC applications in Europe. The code suites represent a giant step in the field of material science. The suites are used daily by an array of varied researchers and material scientists, chemical engineers and physicists and more.

The principal MaX’s code suites are: Quantum Espresso, Fleur, Siesta, Yambo, CP2K, BIGDFT, Sirius and AiiDA.

These code packages are widely-used in different vertical industries, from the study of non-harmful artificial food colouring components, to the creation of new solid-state electrolytes which will be included in next-generation batteries. This second phase will allow the enhancements in performance of the flagship codes in terms of scaling, robustness, and usability.

Today, MaX is creating the researchers of tomorrow which will lead us towards a new and brilliant era the materials, modelling and simulation industry. Join our community and follow us on Twitter and Linkedin.

If you would like to learn more about MaX and how to get involved, do contact us through the following networks:Email:

Visit our results on our web pages and Join the MaX community at

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