Fourth FAIRmat Users Meeting

Jun 13, 2024, 9:00 AM → Jun 14, 2024, 3:30 PM Europe/Berlin

Lecture Hall F (Friedrich-Alexander-Universität Erlangen-Nürnberg)

We are pleased to announce the fourth FAIRmat Users Meeting, which will take place on June 13-14, 2024 at the Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU) in Erlangen and online.

All scientists in the field of physics and chemistry of condensed matter are invited to this public workshop about Research Data Management (RDM) concepts and solutions. The program includes talks by RDM experts and researchers who use the NOMAD data infrastructure to manage their research data. It also comprises a series of mini-workshops on RDM best practices and the solutions developed by FAIRmat. 

We have identified five focus topics that will be presented in consecutive workshops (only for in-person participants):

• RDM design for Collaborative Research Centers
• NOMAD I - On-boarding
• NOMAD II - Tailored RDM
• RDM Education
• NOMAD CAMELS as an efficient tool for RDM-compliant experiments

They are designed for all levels of users, from beginners to advanced, and include lectures, hands-on exercises, and user experience reports.

Please note, talks will be streamed online, however the workshops are taking part only in-person.

 

 

 

Thursday, June 13

Arrival and Registration

RDM Design for Collaborative Research Centers (hybrid)

1 FAIR Research Data Management in Materials Science with FAIRmat and NOMAD (hybrid)

In this presentation, I will provide an overview of FAIRmat's development and the NOMAD ecosystem, which includes NOMAD, NOMAD Oasis, and NOMAD CAMELS. These platforms offer comprehensive research data management (RDM) solutions, serving various aspects of solid-state physics and the materials science community. I will also highlight how these developments are deployed in a federated infrastructure, with examples covering material synthesis via physical vapor deposition methods, advanced characterization techniques, simulations, and the readiness of the data for AI exploitation. I will show case how this integrated approach enhances data interoperability, supports collaborative research, and advances the frontiers of materials science in diverse applications, including novel solar cells, heterogeneous catalysis research, metal-organic frameworks (MOFs), and more.

Speaker: Jose Marquez (Humboldt University of Berlin)

2 Research Data Management in Collaborative Research Centres (SFB) – New Developments (hybrid)

Research data management in general and specific projects on research data management (INF-Projects) in particular have increasingly formed an integrative part of many Collaborative Research Centres (SFB). This requires a discriminating debate on the issue and between the various stakeholders in due course as well as more emphasis on applications. In return, it feeds back into discussions and adjustments within the DFG procedures.

Speaker: Brit Redöhl (Deutsche Forschungsgemeinschaft (DFG))

3 Designing Research data management in collaborative funding schemes (hybrid)

In collaborative research funding schemes, research data management concepts are expected, and financial support can be requested – in dedicated INF projects or elsewhere in the respective proposal.
We will discuss which measures make sense, how they best support the objectives of the collaborative project and what the community's expectations are. We may discuss also what should be avoided. We will try to clarify how the contributions of the university, the individual projects, the NFDI consortia and any INF projects interact most efficiently and convincingly. The goal of this talk is to reflect the opportunities and to provide conceptual support for the design of RDM in collaborative funding schemes.

Speaker: Heiko Weber (FAU)

Coffee Break

RDM Design for Collaborative Research Centers (hybrid)

4 Panel Discussion: Research Data Management (hybrid)

Community Building (in-person only)

5 Talk to our Experts (in-person only)

Our experts and developers from various areas will be available to support you. Whether you need help with a specific question or need a consultation, our team will be around to help.

Lunch

User Talks (hybrid)

6 Invited User Talk - Knowledge management and online AI training in Ga2O3 epitaxial growth development by FAIR data in NOMAD (hybrid)

In the rapidly evolving field of materials science, efficient knowledge management and advanced AI training are pivotal for the development of innovative materials. This contribution explores the integration of knowledge management and online AI training in the context of Ga₂O₃ epitaxial growth development by metal organic vapor phase epitaxy (MOVPE), leveraging FAIR data principles within the NOMAD repository. We will discuss how the systematic organization and sharing of data through FAIR principles enhance the reliability and reproducibility of research outcomes.

Ga₂O₃, known for its exceptional electronic and optoelectronic properties, has significant potential in various applications such as power electronics and UV photodetectors. However, optimizing its epitaxial growth process requires a deep understanding of complex material behaviors and growth parameters. By implementing a robust knowledge management system, researchers can efficiently manage vast amounts (and forms) of experimental data and metadata along the years. This ensures that critical insights are preserved and made accessible to the scientific community, facilitating collaborative efforts and accelerating the R&D cycle.

Moreover, the application of AI methods to analyze FAIR data within the NOMAD repository enables the development of predictive models that can guide experimental efforts. Online AI training, powered by these rich datasets, can uncover hidden patterns and correlations, optimizing growth conditions and improving material quality. This integration of data-driven approaches and AI not only enhances the precision of epitaxial growth processes but also reduces the time and cost associated with traditional trial-and-error methods. Recently, we have successfully applied AI modeling to optimize the growth rate and predict the doping level in MOVPE-grown Si-doped β-Ga₂O₃ [1,2].

[1] Chou, T.-S. et al. Toward Precise n-Type Doping Control in MOVPE-Grown β-Ga2O3 Thin Films by Deep-Learning Approach. Crystals. 2022; 12(1), 8
[2] Chou, T.-S. et al. Machine learning supported analysis of MOVPE grown β-Ga2O3 thin films on sapphire. Journal of Crystal Growth. 2022; 126737

Speaker: Ta-Shun Chou (Leibniz-Institut für Kristallzüchtung (IKZ), Berlin, Germany)

NOMAD I - On-boarding (in-person only)

7 NOMAD On-boarding Workshop (in-person only)

In this workshop, we will demonstrate how to use NOMAD to publish your research data, document your research activities via the electronic lab notebook functionality, collaborate on projects, and explore both your own data and other data available on NOMAD.
Workshop content:

1. Introduction to research data management in NOMAD
2. Getting started with NOMAD
3. Using NOMAD and an electronic lab notebook
4. Exploring data in NOMAD

This workshop is designed for researchers who want to integrate NOMAD into their daily lab activities without requiring prior programming knowledge.

Speakers: Sarthak Kapoor (FAIRmat), Siamak Nakhaie (Humboldt-Universität zu Berlin)

Coffee Break

RDM Education (hybrid) and Community Building (in-person only)

8 Data and programming in physics curricula at German universities: First results of an empirical study (hybrid)

When the German universities abandoned the Diploma in favor of the Bachelor/Master system, the Conference of (German) Physics Departments (Konferenz der Fachbereiche Physik, KFP) formulated what a physics degree course in Germany should look like and what content should be taught. Today, almost 20 years later, the curriculum needs to be revised in order to include the acquisition of skills in programming and data management. A first step on this path is to record the status quo. This is carried out by the KFP jointly with the German Physical Society (DPG) through expert interviews.

The presentation reports on the picture that is beginning to emerge. Overall, the findings vary widely. The role that programming and data management play in degree courses and how the relevant skills are taught often seems to be decided more or less arbitrarily by individuals. A presentation of best practice examples should be the next step on the way to modern physics curricula.

Speaker: Erich Runge

9 Talk to our Experts (in-person only)

Our experts and developers from various areas will be available to support you. Whether you need help with a specific question or need a consultation, our team will be around to help.

10 Experience report: electronic lab notebooks in the physics lab course (hybrid)

At the department of physics at FAU, we have introduced Electronic Lab Notebooks (ELN) in the compulsory electronic lab course in the 4th semester of the physics curriculum. Immediate advantages are obvious: all data, raw data and metadata including experiment description and experimental observations, are digitally stored at the same place. Student teams share and actively work in their group ELN with access at the university as well as at home, and script-based evaluations can be carried out directly on data in the ELN. Moreover, lab course supervisors and tutors have also insight into the ELNs. This enables scientific discussions between tutors and students and detailed support during data evaluation. We report on our experience and present an outlook on future developments.

Speaker: Dr Michael Krieger (FAU Erlangen-Nürnberg)

11 Electronic lab notebook – student experience (hybrid)

We attended the electronics lab course at the departments of physics at FAU in the winter term 2023/2024. This was the first time that we worked with an electronic lab book (here: eLabFTW). In our presentation, we report on our experience from a student perspective and demonstrate the use of the ELN with examples from our lab course. Finally, we list ideas and suggestions for future improvement.

Speakers: Charlotte Finger, Laura Hendel

12 Hands-on tutorial: electronic lab notebooks in the physics lab course (hybrid)

In this interactive hands-on tutorial, we will elucidate the use of an ELN in physics lab courses from the lecturers and supervisors perspective. Together we will set up an ELN (here: eLabFTW) using open-source python scripts. User accounts will be created and grouped automatically, and all experiments will be predefined that give students – in a real-world lab course – a valuable tool at hand for structured acquisition of all data and metadata. We will further demonstrate (i) how tutors can efficiently access the preparation work of the students, (ii) how data is recorded in the ELN and accessed later in python-based data evaluation, and (iii) how data can be combined in order to allow for novel insights or experiments.

Speaker: Dr Michael Krieger (FAU Erlangen-Nürnberg)

Dinner

Friday, June 14

User Talks (hybrid)

13 Invited Talk - Advancing Catalysis Research: from DFT studies to FAIR Data Sharing and the New Catalysis App in NOMAD (hybrid)

This talk will be divided in 2 parts covering different examples from computational and experimental heterogeneous catalysis. In the first part, I will share the insights we gained from a systematic Density Functional Theory (DFT) dataset recently published in NOMAD. Our study reveals a new 10 electron count rule that predicts relative adsorbate stability on a range of special alloy surfaces, so called single atom alloy surfaces (SAAs). Uncovering this rule provided us with unexpected fundamental understanding about the electronic structure of these metal surfaces and serves as a guide for future catalyst design.

In the second part of the talk I will introduce the heterogeneous catalysis app in NOMAD. This new tool provides researchers with an interface for exploring and searching experimental catalysis data entries in NOMAD or their own local NOMAD Oasis.

Speaker: Julia Schumann (Physics Department and CSMB, Humboldt Universität zu Berlin)

14 Invited User Talk - Low-scaling algorithms for GW and random phase approximation with numerical atomic orbitals developed in the NOMAD project (hybrid)

Green's function based methods, such as the Random Phase Approximation (RPA) and the GW methods, provide an accurate prediction of the electronic structure of molecules and solid materials. The space-time formulation of the RPA and GW methods has recently re-emerged to overcome the unfavorable quartic scaling with system size of the canonical implementations [1]. Moreover, the combination of contour deformation and analytical continuation techniques has been used to reduce the highly quintic scaling with system size of the GW method for core level excitations [2]. In this talk, I will give an overview of the recent development of low-scaling algorithms for RPA and GW in the all-electron numerical atomic orbitals program FHI-aims [3]. I will also mention how these developments have used and contributed to the NOMAD project.

[1] H. N. Rojas, R.W. Godby and R.J. Needs, Phys. Rev. Lett. 1995, 74, 1827-1830
[2] R. L. Panadés-Barrueta and D. Golze. J. Chem. Theory Comput. 2023, 19, 5450–5464
[3] V. Blum, et al, Comput. Phys. Commun. 180, 2175, (2009)

Speaker: Antonio Delesma Diaz

Coffee Break

NOMAD II -Tailored RDM with NOMAD (in-person only)

15 Tailored Research Data Management (RDM) with NOMAD (in-person only)

In this workshop, we will explore how the NOMAD platform can be tailored towards specific RDM needs. The tutorial is built around a Jupyter notebook where we explore how schemas, parsers and apps can be built in Python to customize a NOMAD installation. The notebook will be available online and all you need is a laptop and basic Python knowledge.

Speakers: Jose Marquez (Humboldt University of Berlin), Lauri Himanen, Markus Scheidgen (Humboldt-Universität zu Berlin)

Lunch

NOMAD CAMELS as an efficient tool for experiments (hybrid)

16 NOMAD CAMELS – Your simple path to FAIR experimental data (hybrid)

NOMAD CAMELS (Configurable Application for Measurements, Experiments and Laboratory Systems) is an open-source measurement software that records FAIR and fully self-describing measurement data at the point of origin. It enables the definition of measurement protocols via a graphical user interface without requiring programming knowledge or deeper understanding of instrument communication. Coming from the field of experimental physics, CAMELS provides the flexibility of controlling a large variety of measurement instruments in frequently changing experimental setups. The user-defined measurement protocols are translated into stand-alone executable python code, providing full transparency of the actual measurement sequences. With data interfaces to ELNs, in particular NOMAD Oasis, CAMELS fully integrates into the scientific workflow.

Speaker: Dr Michael Krieger (FAU Erlangen-Nürnberg)

17 Invited User Talk - Employing NOMAD CAMELS in an atom beam experiment (hybrid)

Quantum optic experiments require a multitude of different devices that have to be addressed and monitored during operation. This includes, for instance, power supplies, a variety of sensors, beam diagnostics tools, and detectors from many different suppliers. A powerful approach to integrate these devices in a common software architecture is EPICS. We apply this to a setup designed to study the interaction of atoms with two-dimensional materials. In our experiments, we combine NOMAD CAMELS with EPICS to automatize routine tasks on the setup as well as to record and monitor all control experimental parameters. Furthermore, we use it for quick and easy adjustments of measurement procedures.
In this talk, I will present our scientific goals and the experimental setup required to achieve these. I will illustrate how EPICS is employed to control the devices, show the architecture of the control system, and highlight some details of experimental procedures.

Speaker: Carina Kanitz

18 Hands-on tutorial: Controlling experiments and recording FAIR data with NOMAD CAMELS (hybrid)

This hands-on tutorial demonstrates how to set up and control an experiment, and how to obtain FAIR experimental data using CAMELS. To follow the tutorial please bring your own laptop.
We will set up a virtual experiment where we will measure the current flowing through a semiconductor. The current will be measured for different voltages at different temperatures and we will demonstrate how to set up temperature controls and live visualizations of the measured data. Finally, we will show how CAMELS integrates with other solutions of FAIRmat like NOMAD and NOMAD Oasis to help store and evaluate your experimental data.
Additional information and materials for the hands-on tutorial can be found here https://www.lap.physik.nat.fau.eu/fairmat-users-meeting-camels/

Speaker: Alexander Fuchs

Closing Remarks