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
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
A selection of the scientific papers produced by the community using the MAX flagship codes can be found in this area. “Highlights” contains all the MAX consortium papers (red frame) and a subset of the scientific works produced by the materials science community (gray frame). “Lists of publications” is a lists of a larger set of scientific papers - divided per code - produced by the materials science community.
List of publications
W.W. Li, B.N. Zhu, R.X. Zhu, Q. Wang, P. Lu, Y.W. Sun, C. Cafolla, Z.M. Qi, A.P. Chen, P. Gao, H.Y. Wang, Q. He, K.H.L. Zhang, and J.L. MacManus-Driscoll
C.J. Bartel, A. Trewartha, Q. Wang, A. Dunn, A. Jain, and Ceder
A.S. Tygesen, J.H. Chang, T. Vegge, and J.M. Garcia-Lastra
K.S. Deeg, D.D. Borges, D. Ongari, N. Rampal, L. Talirz, A.V. Yakutovich, J.M. Huck, and B. Smit
Q. Sun, O. Groning, J. Overbeck, O. Braun, M.L. Perrin, G.B. Barin, M. El Abbassi, K. Eimre, E. Ditler, C. Daniels, V. Meunier, C.A. Pignedoli, M. Calame, R. Fasel, and P. Ruffieux
I. Cucchi, A. Marrazzo, E. Cappelli, S. Ricco, F.Y. Bruno, S. Lisi, M. Hoesch, T.K. Kim, C. Cacho, C. Besnard, E. Giannini, N. Marzari, M. Gibertini, F. Baumberger, and A. Tamai
C. Chen, Y.X. Zuo, W.K. Ye, X.G. Li, Z. Deng, and S.P. Ong
M. Foscato and V.R. Jensen
S. Mishra, D. Beyer, K. Eimre, S. Kezilebieke, R. Berger, O. Gruening, C.A. Pignedoli, K. Muellen, P. Liljeroth, P. Ruffieux, X.L. Feng, and R. Fasel