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NOMAD CoE researchers from TU Wien and the Fritz Haber Institute have developed novel computer codes to enable massively parallel and highly accurate coupled cluster theory simulations of materials.
More and more demand is generated by large funding agencies around the world that researchers publish their data in open-access repositories in a reusable, FAIR way. This is also supported by EU and German federal research agencies as shown by the developments of the European Open Science Cloud (EOSC), and German National Research Data Infrastructure (NFDI) projects.
Such a movement requires that the data is annotated with well defined metadata, where the naming convention also follows standards. In order to achieve this, researchers have to be able to access the measured raw data together with any results derived by subsequent data processing.
The workshop reviews the opportunities provided by the scientific community standard NeXus.
We are happy to invite you for the NFDI NeXus Workshop to discuss the use of the NeXus glossary/ontology, corresponding data format and FAIR Data management in general.
On March 9 and 10, our FAIRmat hands- on tutorial series continues with a tutorial on ELNs and FAIR data management.
This tutorial is reviewing the need of using electronic lab notebooks (ELNs) in materials science research labs, synthesis, and experimental characterisation facilities. A special emphasis is put on efficiently collecting all metadata and performing FAIR data management which not only facilitates organising the work better and making the processes in the lab more performant but also guarantees the possibility of data reuse via offering machine readability and machine interpretability.
The tutorial is also addressing the questions: Which kind of choices are available and how to set up such ELN system for a laboratory? A demonstration of such a lab setup will also be provided on the first day.
On the second day, three more presentations will guide you through the details of implementing such a setup for your own lab. For this purpose, we have chosen relevant, but simple use cases which can help you in mapping our strategies and solutions onto your institute.
Program
Mar 9, 2022:
Overview Talk
15:00 CET - John Henry Scott (NIST): Data-Centric Materials Science - The Critical Role of ELNs
16:00 CET - Mark Greiner: ELNs in FAIR data management
Hands-on Tutorial
17:00 CET - Christoph T. Koch: Demonstration of the eLabFTW and NOMAD in daily use
18:00 CET - End of the 1st day
Mar 10, 2022:
10:00 & 16:00 CET - José Márquez: Setting up eLabFTW for a simple lab
10:30 & 16:30 CET - Sherjeel Shabih: Integrating eLabFTW and NOMAD
11:15 & 17:15 CET - Markus Scheidgen: NOMAD ELN - ELN features integrated into NOMAD
12:00 & 18:00 CET- End of the 2nd day
Tutorial Chair: Sandor Brockhauser
You can find all videos and exercises of the first FAIRmat tutorial on Publishing and Exploring Data with NOMAD on our website and on our YouTube channel!
Website with exercises: https://www.fair-di.eu/fairmat-tutorials-1
YouTube playlist with videos of the overview talk by Matthias Scheffler and the hands-on tutorials by Markus Scheidgen:
On February 9, the brand new FAIRmat hands-on tutorial series begins!
Feb 9, 15:00 CET
Matthias Scheffler: Making the Data Revolution Happen – How Sharing and FAIRification Is Changing the Science Already Today
15:45-18:00 CET
Markus Scheidgen: Publishing and Exploring Data with NOMAD: How-to and Exercises
Feb 10, 10:00-12:00 and 16:00-18:00 CET
Markus Scheidgen: Questions and Answers
The tutorial series continues every second Wednesday of the month and the following Thursday.
More info here: https://www.fair-di.eu/fairmat-tutorials-home
Our FAIRmat - NFDI4Cat collaboration was accepted for publication in ACSCatalysis. You can download the preprint of "Learning design rules for selective oxidation catalysts from high-throughput experimentation and artificial intelligence" here.
L. Foppa, C. Sutton, L. M. Ghiringhelli, S. De, P. Löser, S.A. Schunk, A. Schäfer, and M. Scheffler,
Learning design rules for selective oxidation catalysts from high-throughput experimentation and artificial intelligence
Preprint Download: chemrxiv
In a newly accepted Nature Perspective article Matthias Scheffler and colleagues describe the challenges of establishing a FAIR (Findable, Accessible, Interoperable, and Re- usable) data infrastructure.
Hands-on FAIRmat Tutorials
Every second Wednesday of the month and the following Thursday
https://www.fair-di.eu/fairmat-tutorials-home
FAIRmat introduces its efforts towards a FAIR data infrastructure for condensed-matter physics and the chemical physics of solids in its new hands-on tutorial series. We will show how FAIRmat can help research work already today and how you will get prepared for the new scientific opportunities of tomorrow.
The tutorials consist of overview talks by internationally renowned scientists and hands-on tutorials by our FAIRmat developers.
We are looking forward to seeing you there!
Artificial-intelligence-driven discovery of catalyst “genes” with application to CO2 activation on semiconductor oxides
A. Mazheika, Y. Wang, R. Valero, F. Vines, F. Illas, L. Ghiringhelli, S. Levchenko, and M. Scheffler of the NOMAD Laboratory of the Fritz Haber Institute developed and advanced artificial intelligence methods that enable the identification of basic materials parameters that correlate with materials properties and functions of interest (here the activation of CO2).
Kristian Thygesen (WPs 4, 5 & 9), is part of a team at the Technical University of Denmark (DTU) that has just received an 8 million EURO (60 million DKK) grant from the Novo Nordisk Foundation. The BIO-MAG project focuses on developing new materials for highly sensitive magnetic field sensors for neuroimaging. Kristian leads the theoretical activities of the project, which is funded over six years starting January 2022.
Kristian is part of a team led by Nini Pryds (Department of Energy Conversion and Storage at DTU) that will develop 2D materials for two novel sensing technologies that can capture images of the brain at room temperature with tremendous sensitivity and spatial resolution. This will allow nervous system disorders to be detected and treated much earlier. The goal is to allow general practitioners to use the technology and perform imaging directly in their practices. The technology under development could become an alternative to expensive magnetic resonance imaging (MRI), which is usually only available in hospitals.
The goal of the Novo Nordisk Foundation Challenge Program is to support excellent researchers in addressing major societal challenges in the fields of health, sustainability or biotechnology.
