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.
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.
Features and algorithms
Impact of MAX flagship codes
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.
Separation of concerns
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.
Data at MaX
Complete archived data
Data on demand
Facts and Figures
MAX develops and offers services and technical support dedicated to the general public and the expert users from both industry and academia.
High level consultancy
Turn-key materials solutions
Container technology for HPC system
Simulations on premises and in the cloud
Services to the Industry
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.
List of workshops & schools
Training through research in the MaX labs
MAX codes enable about 3500 publications throughout the globe every year. A selection of the scientific papers produced by the community using the MAX flagship codes can be found in this area. “Highlights” contains the publications produced by MAX consortium members to develop and validate MAX codes towards the exascale (red frame) and a subset of the scientific works produced by the materials science community (gray frame). “Lists of publications” collects selected papers produced by the scientific community at large and using MAX flagship codes.
List of publications
14 July 2022
MaX will be at the...
26 April 2022
10 March 2022 to 24 March 2022
03 October to 05 October 2022
The Workshop on...
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P.Khakbaz, F.Driussi, P.Giannozzi, A.Gambi, D.Lizzit, D.Esseni
Yulia G.Polynskaya, Irina V.Lebedeva, Andrey A.Knizhnik, Andrey M.Popov
Malosso, C., Zhang, L., Car, R. et al. Viscosity in water from first-principles and deep-neural-network simulations. npj Comput Mater 8, 139 (2022)
© 2022, The Author(s)
Jiahui Jia, Xu He, Arsalan Akhtar, Gervasi Herranz, and Miguel Pruneda Phys. Rev. B 105, 224112
Dario A. Leon, Andrea Ferretti, Daniele Varsano, Elisa Molinari, and Claudia Cardoso Phys. Rev. Materials 6, 064004
Vacondio, S.; Varsano, D.; Ruini, A.; Ferretti, A.. in: Journal of Chemical Theory and Computation - 18:6(2022)
Claudio Zeni, Andrea Anelli, Aldo Glielmo, and Kevin Rossi, Phys. Rev. B 105, 165141
Joerg Schaarschmidt, Jie Yuan, Timo Strunk, Ivan Kondov, Sebastiaan P. Huber, Giovanni Pizzi, Leonid Kahle, Felix T. Bölle, Ivano E. Castelli, Tejs Vegge, Felix Hanke, Tilmann Hickel, Jörg Neugebauer, Celso R. C. Rêgo, Wolfgang Wenzel
Giacomo Sesti, Daniele Varsano, Elisa Molinari, and Massimo Rontani Phys. Rev. B 105, 195404
Andrea Marini, Enrico Perfetto, Gianluca Stefanucci
Francesco Libbi, Pedro Miguel M. C. de Melo, Zeila Zanolli, Matthieu Jean Verstraete, and Nicola Marzari Phys. Rev. Lett. 128, 167401
Aldo Glielmo, Claudio Zeni, Bingqing Cheng, Gábor Csányi, Alessandro Laio PNAS Nexus, Volume 1, Issue 2, May 2022, pgac039
Cesar E. P. Villegas, Marina S. Leite, Andrea Marini, and Alexandre R. Rocha Phys. Rev. B 105, 165109
Michele Kotiuga, Samed Halilov, Boris Kozinsky, Marco Fornari, Nicola Marzari, and Giovanni Pizzi Phys. Rev. Research 4, L012042
Tommaso Chiarotti, Nicola Marzari, and Andrea Ferretti Phys. Rev. Research 4, 013242