FAIRmat project meeting November 2023

13 Nov 2023, 12:00 → 16 Nov 2023, 19:00 Europe/Berlin

IRIS Adlershof, Berlin

This event covers both the FAIRmat project meeting and the users meeting on November 13-16, 2023 and is only intended for PIs and employees of FAIRmat. To register for our users meeting as an external participant, please go to the public event (link).

Monday, 13 November

12:00 Lunch and registration

Organisers' welcome

Area meetings: Area A

Rooms are reserved from 13:00 to 17:00 – the room assigned to each Area will be announced closer to the meeting. The exact format and duration of the meeting is up to each Area’s leader. If you need a conference camera, make sure to notify Area F by Wednesday, November 8.

Area meetings: Area B

Rooms are reserved from 13:00 to 17:00 – the room assigned to each Area will be announced closer to the meeting. The exact format and duration of the meeting is up to each Area’s leader. If you need a conference camera, make sure to notify Area F by Wednesday, November 8.

Area meetings: Area C

Rooms are reserved from 13:00 to 17:00 – the room assigned to each Area will be announced closer to the meeting. The exact format and duration of the meeting is up to each Area’s leader. If you need a conference camera, make sure to notify Area F by Wednesday, November 8.

Area meetings: Area D

Rooms are reserved from 13:00 to 17:00 – the room assigned to each Area will be announced closer to the meeting. The exact format and duration of the meeting is up to each Area’s leader. If you need a conference camera, make sure to notify Area F by Wednesday, November 8.

Area meetings: Area E

Rooms are reserved from 13:00 to 17:00 – the room assigned to each Area will be announced closer to the meeting. The exact format and duration of the meeting is up to each Area’s leader. If you need a conference camera, make sure to notify Area F by Wednesday, November 8.

Area meetings: Area F

Rooms are reserved from 13:00 to 17:00 – the room assigned to each Area will be announced closer to the meeting. The exact format and duration of the meeting is up to each Area’s leader. If you need a conference camera, make sure to notify Area F by Wednesday, November 8.

19:00 Dinner

Tuesday, 14 November

Plenum

1 Spokesperson report

Speaker: Claudia Draxl

2 Area A report

3 Area B report

10:10 Tea & Coffee

4 Area C report

5 Area D report

6 Area E report

7 Area F report

12:00 Lunch

Inter-Area meetings

8 Exploring LLM Applications in Materials Science

In this session, we will explore the potential applications of Language Models (LLMs) in Materials Science and Research Data Management. We'll discuss how tools like ChatGPT can assist in code development, report writing, paper drafting, and file parsing. Following this, we'll discuss insights from a recent overview paper stemming from a hackathon on LLMs for materials science.¹ The session will wrap up with a brainstorming segment on how FAIRmat might integrate this technology.

(1) Maik Jablonka, K. et al., 14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon, Digital Discovery 2023, https://doi.org/10.1039/D3DD00113J.

Speaker: Jose Marquez Prieto

9 Strategy and protocols for documentation in NOMAD

In this session we will have a look at the current documentation of NOMAD. We will get an overview of the existing how-tos and other artefacts. We will discuss the documentation structure, collect ideas to improve the documentation, and brainstorm what the largely missing tutorial section should be. We will also discuss the potential for automatically generated reference documentation (e.g. for schemas), the technical documentation system in general, and how all areas can contribute to the documentation.

Speaker: Markus Scheidgen

14:15 Short Break

10 Encouraging Data Uploads to NOMAD

This session will explore strategies to incentivize researchers and scientists at various career stages to upload their data to NOMAD. Discussions will encompass perspectives from PhD students, postdocs, PIs, and organizational decision-makers involved in materials science research.

Speaker: Joseph Rudzinski

11 NOMAD Oasis roadmap

We will start by discussing new future features, current issues, and versioning, for NOMAD OASIS installations. In this way, new features can be harmonized across areas and use-cases. We will then briefly explain the current implementation of OASIS-to-Central connectivity and review the last inter-area meeting regarding legal issues, data transfer, log file transfer, and general federated infrastructure in FAIRmat. We then collect more refined requirements on this specific feature.

Speaker: Felix Dietrich

15:40 Tea and Coffee

12 Interoperability in NOMAD

One of the key objectives for the success of FAIRmat is to present an access point for the FAIR materials-science data where synthesis, experimental characterization, and computational data are searchable and browsable in a homogenized fashion. In this session, we summarize the recent activities towards this harmonization, with a focus on the ongoing development of interoperable "base sections" and the creation of a materials property taxonomy (formal classification). The time is ripe for critical input from all PIs (areas A,B,C,E) on the ongoing effort and prioritization of future efforts.

Speakers: Hampus Näsström (Humboldt-Universität zu Berlin, FAIRmat), Luca Ghiringhelli

13 Legal questions and answers for FAIRmat data and software

The "FAIRmat Guide on Legal Aspects of Research Data Management" has been prepared with a focus on the needs of the materials science and condensed-matter physics community. The current version addresses key legal aspects such as contract law, IPR, and licensing in detail. The supplementary topics like Open Access, dual-use items, research ethics, and personal data protection are also touched upon with references to appropriate resources.
In addition to covering the topics and collecting feedback for the FAIRmat guide, this meeting is open for discussion of various legal aspects related to research data and software which are relevant to NOMAD.

Speakers: Siamak Nakhaie (Humboldt-Universität zu Berlin), Ahmed Mansour (FAIRmat)

EB meeting

19:00 Dinner

Wednesday, 15 November

Inter-Area meetings

14 Plenary meeting: FAIRmat through the NFDI second funding period

Meeting to discuss the second funding round of the NFDI

10:30 Tea & Coffee

15 Inter-Area Reports

12:00 Lunch

Users meeting talks

16 Welcome

Speaker: Dr Ahmed Mansour (FAIRmat)

17 Invited talk: NFDI and good practice in research data management – a funder´s perspective

This talk will give a brief overview of the current status and the future perspectives of the National Research Infrastructure (NFDI) from the viewpoint of the German Research Foundation (DFG). It will also present a funder´s view on the implementation of good practices in the handling of research data. A special emphasis will be given to the specific requirements in Physics and Materials Science and the recommendations of the respective DFG review boards.

Speaker: Michael Mößle

18 Introduction to FAIRmat

Pepe Marquez

Speaker: Jose Marquez Prieto

14:00 Tea & Coffee

19 Invited user talk: A postdoc’s perspective on NOMAD and NOMAD Oasis for ab initio research data management

In this talk, Pavel Ondračka will present how the NOMAD project has assisted him in his research and how it has played a crucial role in the management of computational materials research data that he has accumulated over several years of his Ph.D. and two postdoc positions. An examination will be conducted regarding some of the challenges encountered when deploying NOMAD Oasis in two different research groups, one at Materials Chemistry, RWTH Aachen, and the other at the Department of Plasma Physics and Technology, Masaryk University Brno. Furthermore, various aspects of the user experience will be discussed, including more advanced topics such as parser development, data migration between Oases, and the operation of Oasis within a Kubernetes cluster.

Speaker: Pavel Ondračka

20 Invited user talk: Facilitating FAIR Data Principles in Perovskite Solar Cell Research using NOMAD

In the rapidly evolving field of perovskite solar cell research, maintaining awareness of current progress while still focusing on one's own research can be challenging. Transitioning towards standardised FAIR data structures, promoting transparency and reproducibility will advance progress in this research domain. This presentation will highlight how NOMAD Oasis supports experimental material researchers in the perovskite photovoltaics field. A live demonstration featuring experimental planning, documentation, as well as automated data evaluation will be presented. Particularly, in conjunction with a highly repeatable robotic spin-coating setup, the realization of this vast potential may be closer than anticipated.

Speaker: Daniel Baumann

15:25 Tea & Coffee

Users meeting posters

19:00 Dinner

Thursday, 16 November

Users meeting workshops: Morning session

21 Getting started with NOMAD and NOMAD Oasis for research data management (RDM)

In this workshop we will cover the first steps with NOMAD and NOMAD Oasis.
We will show you how to explore, upload, share and publish data with NOMAD.
We will cover data from supported file formats and explore options for creating your own schemas and plugins to support new file formats and create custom electronic lab notebooks (ELNs).
We look at the different ways you can customize your Oasis. Finally, we will show you how to contribute to the development of NOMAD and its ecosystem.

Speakers: Jose Marquez Prieto, Markus Scheidgen

22 Kick-off meeting for the PSinNFDI forum: Incorporating RDM education into university courses in Germany

Educating students in data literacy and the FAIR principles is vital for the next generation of scientists. The Physical Sciences in NFDI group (PSinNFDI) recognizes the shared challenges and opportunities in data literacy education and plans to establish a collaborative forum.
In this workshop, we will introduce the PSinNFDI forum and bring together consortia within the physical sciences discipline as well as interested educators in Germany to discuss and advance the implementation of data literacy in university courses. The workshop will focus on sharing experiences, identifying common challenges, exploring collaboration opportunities and sharing knowledge and resources.

Speakers: Ahmed Mansour (FAIRmat), Carolin Rehermann (FAIRmat), Siamak Nakhaie (Humboldt-Universität zu Berlin)

12:00 Lunch

Users meeting workshops: Afternoon session

23 Exploring the Fundamentals of Research Data Management

This workshop aims to promote research data management (RDM) practices that adhere to the FAIR principles - Findable, Accessible, Interoperable, and Reusable - within scientific projects. Participants will embark on a comprehensive journey through the entire research data lifecycle, gaining insight into best practices for effective data management at each stage.
We will explore the FAIR Data Principles and highlight their practical application throughout the RDM process. A special focus will be on Data Management Plans (DMPs), where we'll explore the different requirements imposed by different funding agencies. This workshop will provide valuable tips and real-world examples to help you write each section of your DMP.
Whether you are an experienced researcher or just beginning your academic journey, this workshop will empower you to unlock the significant impact of data management and advance your research.

Speakers: Ahmed Mansour (FAIRmat), Carolin Rehermann (FAIRmat), Siamak Nakhaie (Humboldt-Universität zu Berlin)

24 NOMAD for experimental materials science data

Speakers: Sandor Brockhauser, Sebastian Brückner

Users meeting workshops: Closing remarks