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Phase II

In phase II MARVEL will dedicate itself to the core goal of major and ambitious Design and Discovery projects. We have identified six of these, on the basis of their scientific and technological relevance, their collaborative framework, their close integration with experimental synthesis and characterization, their relevance for the Swiss experimental and industrial landscape, their leadership and readiness for deployment, and their breadth or novelty.  In addition we propose two Incubator projects — these are the instruments where we nurture the smaller most promising efforts, and engage new investigators and research areas. The first two are dedicated to solid-state ionic conductors and machine learning. A core structural effort is the Open Science platform, powered by our AiiDA materials' informatics infrastructure and Materials Cloud portal for the dissemination of curated and raw data, educational material, open-source tools, user services, archival solutions and FAIR-compliant data management plans. Here, robust turnkey workflows will allow the user community to compute on-demand complex material properties leading the way to providing tailored solutions and Software-as-a-Service, while laying the foundations for a phase III user facility. Synergies between projects will be greatly enhanced by such seamless access to data and tools, and MARVEL's contributions to a visionary computing ecosystem powered by the HPC and Future Architectures effort.

Projects and group leaders involved in phase II

Design & Discovery 1 — Understanding Complex Molecular Crystals: Structure and Properties 

  • Project leader: Michele Ceriotti (EPFL)
  • Computational co-applicants: Clemence Corminboeuf (EPFL), Stefan Goedecker (UniBas), Michele Parrinelo (USI/ETHZ), Anatole von Lilienfeld (UniBas)
  • Partners: Esther Amstad (EPFL), Lyndon Emsley (EPFL)

Design & Discovery 2 — From Atoms to Additive Manufacturing: Computational Design of Complex Metal Alloys  

  • Project leader: William A. Curtin (EPFL)
  • Computational co-applicants: Michele Ceriotti (EPFL), Anatole von Lilienfeld (UniBAS)
  • Partners: Helena Van Swygenhoven (PSI), Christian Leinenbach (Empa)

Design & Discovery 3 — MARLON: MARVEL Design, Discovery and Engineering of Low-Dimensional Materials and Nanostructures

  • Project leader: Nicola Marzari (EPFL)
  • Computational co-applicants: Daniele Passerone (Empa), Mathieu Luisier (ETHZ), Alfredo Pasquarello
    (EPFL), Clemence Corminboeuf (EPFL
  • Partners: Kumar Agrawal (EPFL), Andras Kis (EPFL), Alexandra Radenovic (EPFL),
    Oliver Groning (Empa), Roman Fasel (Empa)

Design & Discovery 4 — Nanoporous Materials Genome: Optical, Catalytic and Electronic Properties

  • Project leader: Berend Smit (EPFL)
  • Computational co-applicants: Jurg Hutter (UZH), Alfredo Pasquarello (EPFL), Ivano Tavernelli (IBM)
  • Partners: Marco Ranocchiari (PSI), Piero Macchi (UniBE), Kyriakos Stylianou (EPFL) 

Design & Discovery 5 — Correlated Transition Metal Oxides and Heterostructures 

  • Project leader: Nicola Spaldin (ETHZ)
  • Computational co-applicants: Ulrich Aschauer (UniBE), Claude Ederer (ETHZ), Philipp Werner (UniFR)
  • Partners: Marisa Medarde (PSI), Urs Staub (PSI)

Design & Discovery 6 — Search for Novel Topological Materials

  • Project leader: Oleg Yazyev (EPFL)
  • Computational co-applicant: Alexey Soluyanov (ETHZ)
  • Partners: Ming Shi (PSI), Hugo Dil (EPFL), Christian Ruegg (PSI and UniGE), Arnaud Magrez (EPFL) 

Incubator 1 — Design and Discovery of Novel Solid-State Ionic Conductors

  • Project leader: Teodoro Laino (IBM)
  • Computational co-applicant: Nicola Marzari (EPFL)
  • Partners: Daniele Pergolesi (PSI), Claire Villevieille (PSI) 

Incubator 2 — Active Machine Learning for Computational Materials Design

  • Project leader: Anatole von Lilienfeld (UniBas)
  • Computational co-applicants: Volker Roth (UniBas), Michele Ceriotti (EPFL) 

Open Science Platform

  • Project leader: Giovanni Pizzi (EPFL) 

HPC and Future Architectures

  • Project leaders: Joost VandeVondele (CSCS), Thomas Schulthess (CSCS and ETHZ)