Machine learning cracks the oxidation states of crystal structures

Chemical engineers at EPFL have developed a machine-learning model that can predict a compound’s oxidation state, a property that is so essential that many chemists argue it must be included in the periodic table.

Unpaired Weyl point observed for first time in Weyl semimetal platinum gallium PtGa

All so-far experimentally determined Weyl semimetals (WSMs) have featured Weyl points—crossings of linearly dispersing energy bands of three-dimensional crystals—that appear in pairs in the momentum space. Now, NCCR MARVEL researchers have combined experimental and theoretical methods to show that the WSM platinum gallium PtGa features a singular, unpaired Weyl point surrounded by closed Weyl nodal walls (WNW). This is the first time that an unpaired electronic WP has been observed experimentally and the first time that electronic topological WNWs/surfaces have been experimentally reported in crystalline solids. The findings of teams led by Prof. Oleg Yazyev, Chair of Computational Condensed Matter Physics at EPFL and Prof. Ming Shi of the Spectroscopy of Novel Materials group at the Paul Scherrer Institute extend our understanding of basic topological physics and the application of Weyl semimetals into spintronics.

Δ-learning HDNNP model shows promise in (QM)ML/MM MD simulations of condensed-phase systems

The modelling of some molecular systems requires an explicit description of changes in the electronic structure. While quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed for such cases, they are computationally expensive compared to fully classical simulations. In a paper recently published in the Journal of Chemical Theory and Computation, ETH Prof. Sereina Riniker, group leader in NCCR MARVEL Design and Discovery Project 1, and colleagues Lennard Böselt and Moritz Thürlemann show how using a machine learning (ML) approach that combines high-dimensional neural network potentials (HDNNPs) and Δ-learning reduces the cost of modelling while retaining accuracy in (QM)ML/MM MD simulations of condensed-phase systems.

A new collaboration points to the future of data

In collaboration with MARVEL and EPFL, the Paul Scherrer Institute (PSI) is officially expanding its own focus areas and establishing a new research division: Scientific Computing, Theory, and Data. Here researchers will increasingly focus on the development of new computer and data technology and its use in science. The new research division is PSI's sixth, joining five previously established divisions: Biology and Chemistry; Research with Neutrons and Muons; Nuclear Energy and Safety; Energy and Environment; and Photon Science.

#NCCRWomen — Meet three PhD students from NCCR MUST

To celebrate the 50th anniversary of women obtaining the right to vote in Switzerland, the 22 active NCCRs have joined forces in a campaign showing how in these 50 years women have come to occupy a central place in research in almost all scientific fields. During this campaign, these female researchers will be showing you who they are, what they do and why they are doing it.

Three new INSPIRE Potentials fellows will join MARVEL for their Master's research projects

We are happy to announce that Nanchen Dongfang (UZH), Emma Lumiaro (Aalto University) and Mathilde Franckel (ECPM, Strasbourg) were granted INSPIRE Potentials – MARVEL Master's Fellowships after the April 2021 call. The three women will join MARVEL labs for a 6-month Master's research project — congratulations!

Young Researchers’ Meeting (YRM) of the European Theoretical Spectroscopy Facility

Registration is open for the 17th edition of the Young Researchers’ Meeting (YRM) of the European Theoretical Spectroscopy Facility, which will be held in Cagliari (Italy) from 6 to 10 September 2021! The main sponsors of this conference are Psi-k, the École Polytechnique Fédérale de Lausanne and MARVEL.

MARVEL Industry Day @Empa

The MARVEL Industry Day will take place on September 5, 2024 at the Empa-Akademie in Dübendorf. The day-long workshop will bring together members of industry, academia, and public research institutions to discuss areas in which computer simulations can provide important insights to industry.  The workshop will include invited seminars from academic and industrial partners. Save the date. More information will come soon.

MARVEL Junior Retreat 2024

The sixth MARVEL Junior Retreat will take place from September 10 to 13, 2024. It will give PhD students and Postdocs involved in MARVEL groups the opportunity to interact, share their experiences, learn about each other’s research, start new collaborations and discuss various aspects that are relevant for young researchers.

MARVEL Review and Retreat January 2025

The eleventh MARVEL Review and Retreat will take place on January 13-15, 2025. The event will gather all MARVEL members, group leaders as well as postdocs and students. Presentations will show to all the community where the projects stand and what are the next steps.