MaX – Materials design at the eXascale is a Centre of Excellence with focus on: driving the evolution and exascale transition of materials science codes; creating an integrated ecosystem of codes, data, workflows and analysis tools for HPC and high-throughput computing; supporting and training developers and end-users in academia and industry.

 Project description

The starting point of MaX is the recognized strength of Europe in first principles materials science applications, i.e. codes that allow predictive simulations of materials and their properties from the laws of quantum physics and chemistry, without resorting to empirical parameters. The exascale perspective is expected to boost the massive use of these codes in designing materials structures and functionalities for research and manufacturing. The effort to prepare such codes for the exascale transition is beyond the possibilities of individual research teams.

MaX addresses this challenge by focusing on five complementary open-source codes (Siesta, Quantum Espresso, Yambo, Fleur, and the Aiida materials informatics infrastructure). Five developing teams of such codes work with experts from five HPC centres, in addition to three partners focused on business/dissemination. With them, MaX has undertaken major code refactoring, released new versions with enhanced performance, modularity and inter-operability as well as new capabilities, developed workflows and turn-key solutions for properties calculations and curated data sharing, organized major training events. It has produced first kernel and domain specific libraries, progressed towards green computing (‘energy to solution’ measures), and in hardware-software co-design. MaX Users Portal offers basic and advanced services supporting science and industry.  The MaX Centre of Excellence, started in 2015, was recently approved for a second phase running until 2021.