MaX is a user-focused, problem-oriented European Centre of Excellence (call H2020 INFRAEDI-02-2018 – HPC PPP – Centres of Excellence on HPC) aimed to disenthrall the EU leadership in materials modelling, simulations, discovery, and design. It works at the frontiers of the current and future High Performance Computing (HPC) technologies, to enable the best use and evolution of HPC for materials research and innovation. MaX aims to create an ecosystem of capabilities, ambitious applications, data workflows and analysis, and user-oriented services. MaX strategy will be focused on enabling the exascale transition in the materials domain, by developing advanced programming models, novel algorithms, domain-specific libraries, in-memory data management, software/hardware co-design, and technology-transfer actions. BigDFT is a flagship code of MaX.