We are pleased to send you the 58th issue of the NCCR MARVEL newsletter
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Newsletter - April 30, 2024

Dear MARVEL'ers,

Please find below our latest newsletter, with highlights and news linked to the MARVEL community.  

This month, you can learn about how MARVEL's computational workflow engine AiiDA can be used not only to run computer simulations, but also actual experiments, a first step toward fully autonomous self-driving labs. You can also read about a new study by MARVEL researchers which describes an unexpected "Rule of Four" followed by about 60 per cent of structures included in large databases of computational and experimental materials.

Take note of the program of activities and seminars coming up, with the MARVEL Distinguished Lecture of Massimiliano Di Ventra (UCSD) this Thursday, May 2.

As part of the activities organized jointly between MARVEL and CECAM, mark your calendars for the June 5 CECAM-MARVEL 'Classics in molecular and materials modelling', which will feature Shoshana Wodak and Bill Jorgensen on the theme of methods for computational biology and drug discovery. And of course, don't miss the MARVEL Junior Seminar on May 17! 

Finally, for your teenagers, we propose a good opportunity to discover scientific programming with the summer camp for high-school students "From atoms to computers" at EPFL on June 24-28 (registration until May 12).

Research highlights

AiiDA used to drive experiments for the first time, matched with Empa’s Aurora robotic platform

A new study shows how MARVEL's computational workflow engine AiiDA can be used not only to run computer simulations, but also actual experiments. Researchers from PSI, Empa, EPFL, ETH Zurich, and Technische Universität Berlin interfaced AiiDA with a robotic platform that automates battery experiments. AiiDA takes case of controlling the experimental devices, archiving and analyzing the resulting data, a first step toward fully autonomous self-driving labs. 

Materials follow the 'Rule of Four', but scientists don’t know why yet

A new study by MARVEL researchers describes an unexpected "rule" followed by about 60 per cent of structures included in large databases of computational and experimental materials: their primitive unit cells are made out of multiples of four atoms. The scientists tried many different explanations, considering the role of specific chemical elements as well as formation energy and symmetry, but a convincing explanation is yet to be found. Still, the scientists could use an algorithm to predict with high accuracy whether a given compound will follow the Rule of Four or not.

Read MARVEL Highlights here

Success story

The Materials Cloud Archive has published its 1000th record

Launched in 2017, this open repository for materials science data has kept growing constantly since then and is now one of the repositories of choice recommended by the European Commission, the  Swiss National Science Foundation and Nature Scientific Data. A new version with improved features will be launched in the second half of 2024, while the BIG-MAP  project will apply the same technology to create a restricted-access archive for sharing data within collaborations.

MARVEL Distinguished Lecture

MARVEL Distinguished Lecture — Massimiliano Di Ventra

May 02, 2024, from 15:00 until 16:15, Zoom + MED 2 1124 (EPFL)

The 37th NCCR MARVEL Distinguished Lecture will be given by Prof. Massimiliano Di Ventra, University of California, San Diego. He will be presenting a lecture entitled: "MemComputing: when memory becomes a computing tool".

MARVEL Junior Seminar

Amador DiLucente

MARVEL Junior Seminar — May 2024

May 17, 2024, from 12:15 until 13:15, Coviz2 (MED 2 1124), EPFL + Zoom

The MARVEL Junior Seminars aim to intensify interactions between the MARVEL Junior scientists belonging to different research groups – this is held in hybrid mode, in order to maintain in-person contacts and allow off-campus attendees to follow the seminars remotely! We are pleased to propose the 59th MARVEL Junior Seminar: Raymond Amador (nanotech@surfaces, Empa) and Enrico Di Lucente (THEOS, EPFL) will present their research. 

CECAM-MARVEL Classics: Methods for computational biology and drug discovery

CECAM-MARVEL Classics in molecular and materials modelling: Bill Jorgensen and Shoshana Wodak

Jun 05, 2024, from 15:00 until 17:30, Online + BCH 2103, EPFL

Bill Jorgensen (Yale University) and Shoshana Wodak (the Flemish Free University of Brussels) will give a joint lecture on "Methods for computational biology and drug discovery", in what will be the tenth event in the series "Classics in molecular and materials modelling" hosted by CECAM and MARVEL.

Summer camp for high-school students

2024 Summer camp for high-school students

Jun 24, 2024, 9:00 until Jun 28, 2024, 16:00, EPFL, Lausanne

The 1-week camp entitled Des atomes aux ordinateurs, à la découverte de la programmation scientifique is open to teenagers in the last two years of high-school, with no high-level in maths or physics prerequisite. A prior knowledge of the basics of programming is recommended. It is possible to acquire these notions independently if necessary (within 3-4 hours). Half of the seats are reserved for young women. In 2024, it will take place from 24 to 28 June at EPFL and registrations are open until 12 May.

Equal opportunities

INSPIRE Potentials – MARVEL Master's Fellowships (12'000 CHF) in computational materials science, electronic-structure simulations, machine learning and big-data are available to outstanding women researchers for 6-month stays in research groups belonging to the NCCR MARVEL. In a field of science where women are still strongly underrepresented, the INSPIRE Potentials – MARVEL Master's Fellowships aim to support excellent female students in their Master's thesis projects, while giving them access to outstanding research facilities and environments. Already 51 fellows have been admitted.

The next deadline for submission is 15 October 2024. All the information is available at http://nccr-marvel.ch/inspire.

This month, you can read about the experience of Laura Mismetti as Master's student and her advice for young girls interested in the field of materials science.

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