We are delighted to welcome Prof. Dr. Huayna Terraschke as a new task leader of Task A3: Synthesis from Solid Phase and Solution!
Huayna Terraschke is a junior professor at the Institute for Inorganic Chemistry at Christian-Albrecht-Universität zu Kiel.
The third FAIRmat users meeting took place on November 15-16, 2023, in Berlin. The event attracted a diverse group of participants, including current NOMAD users, collaborators, interested researchers, representatives from joint research projects supporting FAIRmat, and various NFDI consortia. This public event, which for the first time spanned over two days, served as a platform for community building, training, and networking, and it facilitated the exchange of valuable insights into research data management and the NOMAD infrastructure.
The program commenced with invited talks, including perspectives from early career researchers to policymakers. Dr. Michael Mößle, program director of the German Research Foundation (DFG), opened this session with an overview of the current status and future perspectives of the National Research Data Infrastructure (NFDI) and provided a funder's perspective on good practices in research data management in physics and materials science. Afterward, Dr. José Márquez Prieto, scientific coordinator of FAIRmat, presented an overview of FAIRmat and NOMAD. Finally, NOMAD users gave inspiring presentations on how NOMAD enhances their daily research activities. Dr. Pavel Ondračka, a researcher at Masaryk University, Czech Republic, presented a postdoc’s perspective on NOMAD and NOMAD Oasis for ab initio research data management, followed by Daniel Baumann, a doctoral researcher at Karlsruhe Institute of Technology (KIT), who presented his work on facilitating FAIR data principles in perovskite solar cell research using NOMAD. All presentations were streamed online via Zoom and will soon be available on our YouTube channel.
The first day was concluded with a dynamic and highly interactive poster session featuring live demonstrations of the latest NOMAD features and NOMAD CAMELS.
The second day featured a series of well-attended interactive workshops. Participants were able to engage in hands-on activities with NOMAD and explore research data management practices. In addition, the kick-off meeting for the PSinNFDI forum “Incorporating RDM education into university courses in Germany” took place. The meeting brought together educators and communicators to facilitate and harmonize educational initiatives on research data management for students in the physical sciences.
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We are delighted to welcome Dr. Kevin Jablonka as a new task leader of Task E7: Artificial-intelligence Toolkit!
Kevin Jablonka is a junior research group leader at the Helmholtz Institute for Polymers in Energy Applications (HIPOLE), Center for Energy and Environmental Chemistry Jena (University Jena).
Watch the video of Brian Pauw's talk: "Glimpses of the future, a ""full stack", highly automated materials research laboratory. Delivered in the FAIRmat Seminar on September 28, 2023.
Watch the video of Kevin Jablonka's talk: "Why machine learning can find a new material, but not a needle in a haystack". Delivered in the FAIRmat Seminar on September 15, 2023.
This CECAM flagship workshop, co-organized by the FAIRmat consortium and the MoSDeF group, hosted by the Max Planck Institute for Polymer Research, brought together a diverse group of people within the molecular dynamics (MD) community: members of FAIR-data (or similar) consortia, developers of MD simulation engines, university or institutional data stewards, HPC resource managers, and researchers in the field particularly interested in the development of FAIR-data standards.
As one of the first workshops of its kind within this community, this event was designed to be discussion-focused, to make concrete proposals for addressing the significant challenges in the “Fair-ification” of molecular simulations. In addition to the invited talks and associated Q&A sessions, 5 distinct round-table discussions were held, including a final wrap-up discussion to brainstorm how to continue discussion and collaboration within the community. The discussion topics also included data provenance strategies for MD simulations, storage of simulation (meta)data, interoperability of simulation engines, and data structures for edge cases.
FAIRmat was not only represented in terms of the internal organizers and representatives from our computational area but also by our new Area C PI, Prof. Dr. Tristan Bereau, who showcased his group’s dataset of C7O2 isomers, which was used to parametrize a transferable coarse-grained force field for binary mixtures. This dataset represents the most extensive set of molecular dynamics simulations currently held in the NOMAD repository and demonstrates the potential of NOMAD as a helpful tool for the MD community.
The meeting ended with an optimistic perspective for future gatherings and collaborations between existing software projects. FAIRmat looks forward to participating in the continued developments of FAIR-data management within this community!
From September 12-14, 2023, the Association Nationale Forschungsdateninfrastuktur (NFDI) hosted the 1st conference on research data infrastructure (CoRDI) at the Karlsruhe Institute of Technology. These three days brought together all of the NFDI consortia and research data management (RDM) experts from around the world to exchange ideas and connect our community.
Team members representing several different FAIRmat Areas attended. FAIRmat contributed to the conference with two talks and two posters. Heiko Weber (leader of Area B: Experiment) presented a talk titled “Research Data Management for Experiments in Solid-State Physics: Concept”, and Markus Scheidgen (Infrastructure coordinator) presented a talk titled “FAIR research data with NOMAD”. Two FAIRmat poster contributions were also presented: “FAIRmat guide to writing data management plans” by Ahmed Mansour (coordinator of Area F: User support, training, and outreach) and “Towards FAIR data in heterogeneous catalysis research” by Julia Schumann (catalysis expert in Area E: Use case demonstrators).
In addition to the oral and poster presentations, our outreach team was also present at the FAIRmat stand at the “Marketplace of the consortia”, where we chatted with the conference participants about FAIRmat and NOMAD and explored possible opportunities for collaboration.
To view our contributions, you can visit the FAIRmat community on Zenodo. To view other contributions to the conference, check out the conference proceedings or the CoRDI community on Zenodo.
The 2nd CoRDI will take place in 2025, we look forward to meeting you there!
Watch the video of Maia G. Vergniory's talk, originally delivered in the FAIRmat seminar on July 28, 2023.
On July 25, 2023, we launched the very first FAIRmat podcast series!
In this series, called Pioneers in electronic-structure theory, the FAIRmat team talks with personalities who were instrumental in the development of methods and codes which have come to be known as electronic-structure theory. This includes pioneering work in density-functional theory and methods beyond to treat many-body effects in ground-state and excitations. For our first episode, Miguel Marques talks with Hardy Groß about the early days of density-functional theory, the development of time-dependent DFT (TDDFT)together with Erich Runge, his days in Santa Barbara with Walter Kohn, and much more.
Find the podcast on YouTube or enjoy the audio-only version on Spotify now, and subscribe to make sure the second episode (coming soon!) appears in your feed.
Taylor D. Sparks' talk "Materials informatics: Moving beyond screening via generative machine learning models", given in the Physical Sciences in NFDI colloquium on June 15, 2023, is now available to watch on our YouTube channel!
We are looking for an expert in outreach and science communication to join our Area F team in Berlin! In this role you will:
- Initiate, plan, and execute outreach activities;
- Organize tutorials, workshops, schools, and other events;
- Interact with developer teams and domain experts, and organize internal team building events;
- Act as the FAIRmat community manager;
- Support and manage national and international scientific collaborations;
- Prepare newsletters, informational brochures, flyers, and other outreach materials;
- Present the project at national and international conferences;
- Manage and update the webpage and social media channels of FAIRmat;
- Be the point of contact with the outreach representatives of other related projects and the NFDI.
Read the full job description and application instructions here.
Recordings of FAIRmat tutorial 10 on FAIR electronic-structure data in NOMAD: ground state, excitations, and complex workflows are now available on the FAIRmat and NOMAD YouTube channel! The full playlist includes:
- How to explore and upload to the NOMAD Archive and Repository
- Numerical precision in ab initio calculations
- Workflows and how to link DFT and beyond-DFT calculations
- Knowledge-based XC functional exploration
Read more about the FAIRmat hands-on tutorial series here.
On June 28, 2023 our infrastructure coordinator Markus Scheidgen gave the talk FAIR research data management for materials science with NOMAD at the FDM Thüringen Coffee Lecture.
If you missed the talk (or want to watch it again!) you can now find the slides on Zenodo and the video on YouTube.
We would like to thank the hosts for this opportunity to talk about FAIR data and NOMAD!
There are now several opportunities available to join the FAIRmat team! We are looking for:
- Data expert in biophysics / life science for Area E
- Optoelectronic materials data scientist for Area E
- Materials synthesis data scientist for Area A
- MSc researcher in The Material Genealogy Initiative: Metadata Visualisation at Humboldt-Universität zu Berlin
View all of the full job descriptions and apply online here.
We are delighted to welcome Prof. Dr. Tristan Bereau as the new leader of Task C2: Classical Simulations and Multi-scale Modeling!
Tristan Bereau is a professor at the Institute for Theoretical Physics at Heidelberg University.
Photoelectron spectroscopy users from several research institutes and technology partners from industry came together in a workshop on 11-12 May 2023 organized by FAIRmat. This was our second community meets technology partners workshop, after the successful ellipsometry meeting in September 2022. The hybrid event provided an opportunity to discuss FAIR data management and the specific technical solutions developed within FAIRmat for standardizing data and metadata storage and exchange in photoelectron spectroscopy experiments. Read more about the workshop and the Community Meets Technology Partners workshops on the event webpage.
The second FAIRmat user’s meeting took place on June 7, 2023 in Berlin. This highly anticipated public event attracted a diverse audience including users, collaborators, interested researchers, and representatives of other NFDI consortia. The meeting provided an invaluable platform for knowledge sharing, networking, and fostering collaboration within the community. The event commenced with an engaging introduction to FAIRmat presented by FAIRmat’s co-spokesperson, Prof. Christoph T. Koch. This was followed by an inspiring invited talk delivered by Prof. Carmen Herrmann, a user of NOMAD Oasis. The FAIRmat experts then presented a series of talks on research data management and NOMAD use cases. All the talks were made accessible to a wider audience through live zoom broadcast and can now be viewed on our YouTube channel. The event's program also featured a poster session held in the foyer of the IRIS building. This dynamic session showcased 25 informative posters on ongoing developments in FAIRmat, other NFDI consortia and recent results from RDM practitioners. Participants had the opportunity to engage in lively discussions, exchange ideas, and forge new connections while exploring the diverse range of topics presented.
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| The poster session gave our team a great chance to get to know the community and our users better. | |
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Join us online for the 10th FAIRmat hands-on tutorial on June 14, 2023!
The FAIRmat consortium aims to extend the current NOMAD Lab (meta)data structure to a large variety of materials-science data. Given our strong foundation in computational data, especially DFT, we are now extending our scope. In this tutorial, we will explain the (meta)data structure for ab initio calculations, with an emphasis on precision and on going beyond the accuracy limits of DFT.
This tutorial is suitable for new and experienced researchers who want to learn about the latest features in treating DFT and beyond DFT methodologies. We will give a brief introduction to the NOMAD Lab and the FAIRmat consortium, followed by a guided tutorial where we will:
- Show you how you can upload, publish, and explore ab initio computational data.
- Show you how to define your own complex workflows, linking between DFT and beyond DFT calculations.
- Give you examples of the post-processing capabilities of the NOMAD Lab.
On June 15, 2023 at 11:00, in Berlin and online, Taylor D. Sparks (University of Utah) will give the talk Materials informatics: Moving beyond screening via generative machine learning models.
Read the abstract and register here.
This event is hosted by FAIRmat as a member of Physical Sciences in NFDI. Physical Sciences in NFDI is a collaboration between the NFDI consortia DAPHNE4NFDI, FAIRmat, MaRDI, NFDIMatWerk, NFDI4Cat, NFDI4Chem and PUNCH4NFDI. We unite experts on a broad spectrum of topics in physics, chemistry, mathematics and informatics. In our talk series we invite leading scientists to showcase good data practices to an international, interdisciplinary audience.
On 8-9 May, members of the NOMAD development team and FAIRmat domain experts met with Daniele Procida and Teodora Mihoc of Canonical for an interactive workshop on the Diátaxis framework for writing documentation.
The idea of Diàtaxis is to split documentation into distinct categories based on whether it should share practical or theoretical skills, and whether it should aid study or active work. After discussing this setup and how it fits with the needs of NOMAD users, the team got down to identifying how we can make the NOMAD documentation more effective and easy to use. Watch this space for developments in the very near future!
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| Hands-on team activities had everyone actively engaging with documentation, whether they joined us in Berlin or online. | |
Watch FAIRmat tutorial 9 Plugins: Python schemas and parsers on our YouTube channel now!
Included in this playlist:
Recordings of the FAIRmat tutorials
- Tutorial 7: Molecular Dynamics Trajectories and Workflows in NOMAD
- Tutorial 8: Using NOMAD as an Electronic lab notebook (ELN) for FAIR data
are now available on our YouTube channel! Read more about all of our tutorials here.
We are looking for an expert for biophysical data to join our team in Berlin!
In this role you will...
- Be responsible for the development of the biophysics-specific aspects within the consortium FAIRmat, and interact with external partners;
- Build and maintain a network of stakeholders in the data-intensive field of biophysical research in Germany. A particular focus will be the handling of biophysical data from techniques such as electron microscopy and molecular simulations.
The full job description and application form are available here.
We are excited to announce our upcoming FAIRmat tutorial on extending NOMAD and NOMAD Oasis.
NOMAD is a research data management platform for materials science. NOMAD Oasis allows you to operate the popular NOMAD service for your own lab, with your rules, and on your resources. You can adopt NOMAD Oasis to implement your institutes data policies and to work with your specific data types and workflows.
This tutorial aims to introduce participants to the new plugin mechanism in NOMAD and teach them how to develop and integrate their own Python schemas and parsers to a NOMAD Oasis. Plugins enable you to alter how NOMAD processes data and therefore allow for more powerful customisations than the custom schemas presented in past tutorials. Participants will learn how to enable the conversion of new materials science data formats into NOMAD's standardised and machine-readable format. NOMAD plugins can be contributed to the community to further promote reproducibility and transparency in materials science.
The brand new NOMAD website has been launched! The new website features a modern and sleek design that is easy to navigate and provides a comprehensive overview of NOMAD's unique features and benefits. We have also incorporated new sections that showcase the solutions we offer, the latest infrastructure updates, our tutorials and the various channels available for user support.
Whether you are a frequent NOMAD user or just learning about it for the first time, the new webpage will provide you with all the information you need to get started and make the most of NOMAD.
Visit the new webpage at https://nomad-lab.eu/.
On March 15, our FAIRmat hands-on tutorial series continues with a tutorial on Using NOMAD as an Electronic lab notebook (ELN) for FAIR data.
Approaching the era of big data-driven materials science, one crucial step to collecting, describing, and sharing experimental data is the adoption of electronic laboratory notebooks (ELN). At present, most synthesis data are not structured comprehensively , but FAIRmat is offering a solution by developing and operating the open-source software NOMAD.
In this tutorial, we demonstrate the usage of NOMAD as an ELN which enables the users to generate data following the FAIR principles. We will show how we adopted NOMAD to capture data from synthesis and experiment and make use of an automated data workflow.
On February 15, our FAIRmat hands-on tutorial series continues with a tutorial on Molecular Dynamics Trajectories and Workflows in NOMAD.
The FAIRmat team has recently extended the NOMAD infrastructure to support trajectories and workflows, including classical molecular dynamics simulations. This interactive tutorial will walk users through the new features, demonstrating how to upload data, assess the system composition and equilibration, explore the trajectory metadata, and extract archive entries to perform detailed analyses.
Recordings of the FAIRmat tutorial on Experimental data management in NOMAD are now available on YouTube !
The YouTube playlist includes the following sessions:
- Introductory talk on the science case by Heiko Weber
- Metadata standardisation by Sandor Brockhauser
- Experiment: from planning to data collection by Michael Krieger, Johannes Lehmeyer and Alexander Fuchs
- Hands on tutorial on data sharing, visualisation and analysis in NOMAD by Sherjeel Shabih
- Q&A session
All information about the tutorial can be found on the tutorial event page.
Recordings of the FAIRmat tutorial on NOMAD Oasis and FAIR data collaboration and sharing are now available on YouTube !
The YouTube playlist includes the following sessions:
- Talk by Christoph T. Koch: The potential of digital encyclopedias in materials science
- Hands-on session with Lauri Himanen: Introduction to the NOMAD Encyclopedia
All information about the tutorial including slides & the link to the YouTube playlist can be found on the tutorial 5 page.
The paper Similarity of materials and data‑quality assessment by fingerprinting by Martin Kuban, Šimon Gabaj, Wahib Aggoune, Cecilia Vona, Santiago Rigamonti and Claudia Draxl appeared in the October 2022 MRS Bulletin.
Abstract
Identifying similar materials (i.e., those sharing a certain property or feature) requires interoperable data of high quality. It also requires means to measure similarity. We demonstrate how a spectral fingerprint as a descriptor, combined with a similarity metric, can be used for establishing quantitative relationships between materials data, thereby serving multiple purposes. This concerns, for instance, the identification of materials exhibiting electronic properties similar to a chosen one. The same approach can be used for assessing uncertainty in data that potentially come from different sources. Selected examples show how to quantify differences between measured optical spectra or the impact of methodology and computational parameters on calculated properties, like the density of states or excitonic spectra. Moreover, combining the same fingerprint with a clustering approach allows us to explore materials spaces in view of finding (un)expected trends or patterns. In all cases, we provide physical reasoning behind the findings of the automatized assessment of data.
The FAIRmat hands-on tutorial series will resume on October 5-6, 2022 with Tutorial 5: NOMAD Encyclopedia.
The tutorial will take place on Zoom. For a full description and registration see the tutorial page.
** The position is no longer available**
We are looking for a Data Steward for FAIRmat Task E2: Heterogeneous Catalysis. This role involves:
Developing web-based applications for data acquisition, storage and visualization of data in Heterogeneous Catalysis
Working at the interface between catalysis research and information technology
Mediating communication between the project partners in Task E2 and establish connections with other use cases, such as battery materials, metal organic frameworks, and optoelectronics, as wekk as with other NFDI initiatives.
Interested? You can view the full advert and apply now on our careers page.
Recordings of the FAIRmat tutorial on NOMAD Oasis and FAIR data collaboration and sharing are now available on YouTube !
The YouTube playlist includes the following sessions:
- Talk by Claudia Draxl: From Research Islands and Data Silos to a Powerful Data Infrastructure
- Talk by Markus Scheidgen: Adapting NOMAD Oasis to Your Research
- Hands-on session with Markus Scheidgen: Installing NOMAD, adding parsers, customizing data schemas, creating ELNs
All information about the tutorial including slides & the link to the YouTube playlist can be found on the tutorial event page.
On April 6 & 7, our FAIRmat hands-on tutorial series continues with a tutorial on the NOMAD Artificial-Intelligence (AI) Toolkit, the platform for running (jupyter) notebooks to analyse with AI tools the data contained in the NOMAD Archive.
We will cover, in an interactive, hands-on fashion, the several aspects of the AI-toolkit: the query over the NOMAD Archive via the NOMAD API, the basic notebooks for learning AI methods, and the advanced notebooks, where the workflow of relevant publications, in which AI is applied to materials science, can be interactively reproduced and further explored. Furthermore, we will introduce the local AI-toolkit app that allows to run a local version of the notebooks, e.g., to combine own data with the NOMAD Archive data.
At the end of the first day, few tutorial notebooks will be suggested to be perused by the participants before the second day starts. In the second day, break-out rooms will be organized, and in each room one of the selected tutorial notebooks will be discussed.
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:
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!
