Phase III

Phase III is continuing the efforts on materials discovery and on method development with core investigators, ramping up activities on disruptive technologies (machine learning, first and foremost, while proposing a project on integrating quantum and classical computing), and phasing in a post-2026 sustainable model. All of this is aimed at the overarching goal of rethinking and deploying a model for computational materials science and for the innovation pipeline in materials design and discovery embedded in the Swiss (and broader) scientific and technological landscape. Long-term sustainability is ensured through a number of key efforts.

In phase III, MARVEL's mission takes form across the following six core activities:

Pillar 1 — Design and Discovery of Novel Materials, dedicated to the projects that have shown a combination of scientific and economic impact — metal-organic frameworks and alloys for additive manufacturing.
Pillar 2 — Machine Learning Platform for Molecules and Materials, dedicated to developing and exploiting the capabilities of machine learning for molecules and materials through universal machine-learning models, data-augmented quantum calculations, active-learning workflows, and automatic data exploration.
Pillar 3 — Digital Infrastructure of Open Simulations and Data, dedicated to continuing building the open-source digital infrastructure that will power the MARVEL legacy, including the Materials Cloud, AiiDA/AiiDAlab, and the transition of HPC codes on future architectures.
Pillar 4 — Long-term Integration in the Swiss Scientific Landscape, dedicated to ensuring the long-term establishment of the MARVEL mission in the Swiss ecosystem and the continuation of the post-2026 activities, in close collaboration with the national laboratories (PSI, Empa), that become intellectual and sustainable hubs for state-of-the-art materials simulations.
ASM — Advanced Simulation Methods, dedicated to the integration of the methodological efforts on correlated materials and on devices that have started already in phase II.
QS — Leveraging Quantum Computers and Algorithms for Materials Discovery, dedicated to the algorithms and the interfacing and leveraging of classical digital computers with quantum computers for the two goals of materials simulations and materials data mining.