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    About MAX

    MAX (MAterials design at the eXascale) is a European Centre of Excellence which 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.

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    SOFTWARE

    The software developed by MAX is made available to the whole community in open-source form. In this section you can find our main software output and how to obtain it.
     

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    EXASCALE

    MAX addresses the challenges of porting, scaling, and optimising material science application codes for the peta- and exascale platforms in order to deliver best code performance and improve users productivity on the upcoming architectures.

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    DATA

    MAX is committed in supporting data stewardship by adhering to the FAIR-sharing principles. High-quality data is provided both in the format of curated scientific results and raw data, focusing on the tracking of provenance to ensure the full reproducibility of results.

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    Data at MaX

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    SERVICES

    MAX develops and offers services and technical support dedicated to the general public and the expert users from both industry and academia.

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    TRAINING

    MAX offers integrated training and education in the field of HPC developments and in the computational materials science domain, including workshops and schools, contributions to University courses and training through research in the CoE labs.

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    • MaX Container technology for HPC system
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    • Simulations on premises and in the cloud
    • Turn-key materials solutions
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    • Facts & Figures
    • FAQ
  • Training
    • Training materials
      • Open Online courses and videolectures
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February 3, 2025

SIESTA School 2025

SIESTA online school 2025.


February 3, 2025

"Use-case" tutorial about materials modeling on HPC machines

More details about this event will be available soon. Visit this page again for the latest updates.


February 3, 2025

Excited states in complex materials by MBPT methods

Excited states in complex materials by MBPT methods.


January 24, 2025

European Centres of Excellence promote Women’s Expertise and Leadership in HPC at HiPEAC

MaX proudly contributed to the success of HiPEAC by hosting two special workshops on female talent and leadership.


January 17, 2025

MaX sponsor of “Artificial Intelligence for Advanced Materials 2025” (AI4AM2025)

MaX is sponsoring the AI4AM2025 International Conference and invites the materials and computer...


January 14, 2025

An alternative GPU acceleration for a pseudopotential plane-waves density functional theory code with applications to metallic systems

X. Gong and A. Dal Corso


January 14, 2025

The NOMAD mini-apps: A suite of kernels from ab initio electronic structure codes enabling co-design in high-performance computing

I. Mas Magre, R. Grima Torres, J. M. Cela Espín, and J. J. Gutiérrez Moreno


January 14, 2025

Density functional Bogoliubov-de Gennes theory for superconductors implemented in the SIESTA code

R. Reho, N. Wittemeier, A.H. Kole, O. Ordejon, and Z. Zanolli


January 14, 2025

High-temperature and high-pressure thermoelasticity of hcp metals from ab initio quasiharmonic free energy calculations: The beryllium case

X. Gong and A. Dal Corso


December 30, 2024

Have you heard? The ‘Supercomputing in Europe’ podcast is live!

‘Supercomputing in Europe’ brings together voices from across Europe offering their perspectives on the disruptive technologies that are shaping our future.


December 3, 2024

European Centres of Excellence showcase female talent and leadership in HPC at the upcoming HiPEAC conference

HiPEAC gathers professionals from industry, research, and policy to promote R&D in computer architecture and computing systems in Europe.


November 18, 2024

MaX partners gathered in Bremen for their 3rd project meeting

Surrounded by the cultural heritage of Bremen, MaX partners engaged in two intensive days of discussions on deployment, benchmarking, and profiling.


November 5, 2024

CASTIEL2 "Code of the Month" series with SIESTA

Produced within the framework of CASTIEL2 “Code of the Month” series.


October 31, 2024

MaX showcased at the “SC24 - Supercomputing Conference”

MaX partner IT4Innovations will attend the SC24 - T he International Conference for High Performance Computing, Networking, Storage, and Analysis.


October 28, 2024

Modeling of (nano)materials with Quantum ESPRESSO

Organized by MaX, IJS, SISSA, in collaboration with NCC Croatia, within the framework of the “Croatian HPC Competence Center Day”.


October 28, 2024

Highlights from the Second EuroHPC User Day 2024

An immersive experience, featuring plenaries and parallel sessions, as well as special sessions for users where to discuss best practices, challenges, and the evolving needs of the HPC community.


October 25, 2024

Just released! Performance & Scalability of MaX lighthouse codes

MaX released its Performance and Scalability brochure, gathering the latest results of the MaX lighthouse codes in achieving outstanding performance and scaling on different types of EuroHPC architectures.


October 24, 2024

Performance and Scalability of MaX lighthouse codes

Explore the main features of the MaX lighthouse codes. Download a copy!


October 9, 2024

Thermal transport of glasses via machine learning driven simulations

P. Pegolo and F. Grasselli


October 9, 2024

Quantum ESPRESSO towards performance portability: GPU offload with OpenMP

F. Ferrari Ruffino, L. Bellentani, G. Rossi, F. Affinito, S. Baroni, O. Baseggio, P. Delugas, P...


October 8, 2024

Advancing heat transport theory and numerical simulations in glasses

A team of researchers explores the influence of the infrared singularity in the harmonic theory of heat conduction in glassy materials and explains the nuanced effectiveness of the Allen-Feldman theory.


October 7, 2024

Co-designing ab initio electronic structure methods on a RISC-V vector architecture

R. Grima Torres, P. Vizcaíno, F. Mantovani, and J. J. Gutiérrez Moreno


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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.

Views and opinions expressed are however those of the author(s) only and do not necessarily reflect those of the European High Performance Computing Joint Undertaking. Neither the European Union nor the granting authority can be held responsible for them.

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