MaX – Materials design at the eXascale is a Centre of Excellence with focus on driving the evolution and exascale transition of materials science codes and libraries, and creating an integrated ecosystem of codes, data, work-flows, and analysis tools for high-performance (HPC) and high-throughput computing (HTC). Particular emphasis is on co-design activities to ensure that future HPC architectures are well suited for the materials science applications and their users.
The focus of MaX is on 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.
MaX works with code developers and experts from HPC centres to support such transition.
It focuses on selected complementary open-source codes: QUANTUM ESPRESSO, SIESTA, Yambo, FLEUR, CP2K, BigDFT. In addition, it contributes to the development of the AiiDA
materials informatics infrastructure and the Materials Cloud environment.
The main actions of the project include:
- code and library restructuring: including modularizing and adapting for heterogeneous architectures, as well as adoption of new algorithms;
- co-design: working on codes and providing feedback to architects and integrators; developing workflows and turn-key solutions for properties calculations and curated data sharing;
- enabling convergence of HPC, HTC, and high-performance data analytics;
- addressing the skills gap: widening ac-cess to codes, training, and transferring know-how to user communities;
- serving end-users in industry and re-search: providing dedicated services, support, and high-level consulting.
Results and lessons learned on MaX flagship codes and projects are made available to the developers and user communities at large.
