Dear colleagues in the MaterialDigital community,
We are pleased to welcome you to our last newsletter of the year! Together we can look back on an eventful year with many personal encounters and exciting developments. It kicked off with the launch of the MaterialDigital2 projects in spring, followed by the plenary session and the MSE conference in late summer and working meetings at BAM in fall, where there was an intensive exchange between the platform and the MaterialDigital1 and 2 projects. We have made great progress in the platform's various working areas, which is a result of the intensive collaboration in the face-to-face and digital working meetings. It is also very encouraging that the results of the first MaterialDigital projects have been summarized in numerous articles for a special issue of the journal “Advanced Engineering Materials” and thus made available in the long term. A few more articles will follow in the coming weeks.
We hope you enjoy reading the newsletter. In addition to this review of the year's activities, you can also look forward to news from the individual working areas over the past few weeks, as well as important event information for 2025.
We are pleased to be part of MaterialsWeek 2025. MaterialsWeek will take place from April 2-4, 2025 in Frankfurt am Main and online and will bring together science and industry to shape the future of materials science. Peter Gumbsch, spokesperson for the PMD and Topic Coordinator, is organizing Topic A: Digitalization of Materials - New Science From Virtual Design, Artificial Intelligence, and Industry 4.0.
We are particularly proud of our steering committee member Chris Eberl, who will be giving an inspiring keynote speech as Keynote Speaker titled “Navigating the Digital Transformation in Materials Science and Engineering and Your Role in Shaping Tomorrow's Research”.
We invite all MaterialDigital projects and interested parties to be part of MaterialsWeek. Submit your poster abstracts by February 18, 2025 and present your work at this important event.
We would be delighted to welcome you to our MaterialDigital stand! Come by to exchange ideas and establish contacts at our stand. We also offer our MaterialDigital projects the opportunity to use our stand as a meeting point for their own networking. Just get in touch with us in advance – at the community meeting or write to us.
‘Material innovations for the transformation of the economy and society‘ is the motto of ’MatFo2025". The materials research conference is being organised by the Federal Ministry of Education and Research in Frankfurt on 2 April 2025 as the kick-off event for MaterialsWeek. The focus will be on current challenges and forward-looking solutions for the innovation system in Germany, discussed from the perspectives of politics, research and industry.
We will be at FEMS EUROMAT 2025 in Granada! From September 14 to 18, 2025, the international MSE community will discuss the current challenges and opportunities in our industry.
The MaterialDigital platform is organizing the D7 symposium “Digital materials: rapid materials, experiments, simulation workflows, ontologies and interoperability” under the direction of Raymundo Arróyave, Chris Eberl and Tilmann Hickel. The aim of the symposium is to discuss the latest technical and scientific developments in digital transformation – from ontologies and data structures to digital workflows and their application for accelerated material and process development.
Submit now: The deadline for submitting abstracts is January 31, 2025. We would like to encourage our MaterialDigital community to present their work at EUROMAT!
The MaterialDigital platform will also be represented at EUROMAT with a booth. We warmly invite our community to exchange ideas and make contacts at our booth. Our projects also have the opportunity to use our booth as a meeting point for their own networking. Just get in touch with us in advance – at the community meeting or write to us.
We look forward to your contributions and to meeting you in Granada!
The MaterialDigital platform is inviting you to the general assembly again next year!
Mark this date in your calendar now! The plenary assembly will once again provide an ideal opportunity for exchange within the community, between the MaterialDigital projects and with the platform team. In 2025, we are particularly looking forward to welcoming the third round of MaterialDigital projects.
Further details will follow in the new year. We look forward to your participation!
At the QI-Digital Forum on October 9 and 10 in Berlin, everything revolved around digital quality infrastructures (QI), the AI Act and European data spaces. A digitized QI is the basis for efficient quality assurance and trustworthy quality certificates. Like the semantic and FAIR processing of material data and processes in our initiative, digital QI is an indispensable component for Industry 4.0 and for the Digital Product Passport (DPP) for assessing the sustainability of products and services along the entire supply chain.
Find out more in the initiative's retrospective. You can also find interesting recordings and short films on YouTube.
Meetings have already been held to discuss possible synergies between MaterialDigital and QI-Digital projects in the field of additive manufacturing. In the future, we will be working more closely together on topics such as the DPP and in the area of data rooms.
2024 was a year full of exciting events and intensive networking. Our activities further strengthened collaboration within the MaterialDigital community and provided valuable impetus. In the following, we take a look at some highlights:
Monthly meetings also provided space for exchange between projects and with the platform in 2024. The profiles and short presentations introduced at the meetings helped to network the projects within the initiative. At the last meetings, the project teams DigiChrom and DigiMatUs introduced themselves with profiles. This and further information on the projects can be found on the respective project pages.
The community meetings provide space for a general exchange on important dates, activities and plans, both for the MaterialDigital platform and for the individual projects. We warmly invite all project partners and interested parties to continue participating in the meetings in 2025. We look forward to seeing you!
The platform had the opportunity to get an idea of the MD2 projects' plans in the course of eleven project workshops. The aim was to identify points of contact with the projects and ensure effective exchange.
The activities and events have made it clear that the MaterialDigital community plays an essential role in the digital transformation of materials science. We are currently preparing for the launch and onboarding of the MaterialDigital3 projects, which will begin in the new year with an even greater focus on mapping complete value cycles.
We are already looking forward to this and many more exciting moments within our community. We are pleased to continue providing you with interesting news and events and to advance our vision together with you!
The central goal of the HAP Workflows is to provide an environment that makes it possible to combine various software tools in digital workflows and to make each individual step of a chain of process steps machine-accessible, interpretable, storable, and reproducible. These can be simulation processes, experimental processes, or a sequence of data processing steps. In particular, the two workflow environments pyiron and SimStack are supported for the implementation of complex, computer-aided simulations and further developed taking into account the requirements of MaterialDigital. The coordination of the HAP Workflow activities continues to take place in weekly meetings, where intensive interaction with the projects is realized.
The goal of the HAP Workflow this year was once again to provide and further develop environments for combining various software tools in digital workflows. We have found that these can be simulation processes, experimental processes or a sequence of data processing steps. The coordination of the HAP Workflow activities continued to take place in weekly meetings and occasional workshops.
In addition, the projects were supported in smaller or bilateral discussion groups with members of the workflow group in the use of the two workflow environments offered by PMD, as well as in solving individual questions. Last year, this applied in particular to simulations on the continuum scale, which work with finite element methods (FEM). For this purpose, a working group was reactivated in which concepts were discussed and implemented on the basis of three user stories from the projects in pyiron. These were about the types of FEM software solutions, the interoperability between them (through abstract formulations of workflows) and the optimization of parameters in material models. But the discussions also raised more general questions such as collaborative work in a workflow environment.
Significant progress has been made in relation to pyiron by further advancing the modular structure. So far, modularization has mainly involved providing software environments for the various needs of MaterialDigital stakeholders. However, modularization has now been taken so far that each workflow is broken down into its individual nodes, which can then be defined and used independently of each other. To do this, a separate workflow class was created in pyiron, which led to significant code redesign. In this way, the graphical implementation, as used in IronFlow, is now also reflected in the program structure. In addition, the graphical implementation has been significantly enhanced to improve user-friendliness and accessibility for users without in-depth programming knowledge. In a hackathon at BAM on November 18-19, 2024, the specs for further development of pyiron were compiled and specified in order to implement them in the new year with a clear strategy.
Work on the development of SimStack is also ongoing. The decision to make it open source underlines the commitment to transparency and community collaboration. With the provision of the SimStack server as a conda package, it is now possible for all users to use SimStack barrier-free on their own resources. The native support of individual conda environments in the individual workflow modules significantly increases the transferability of these modules. In an internal workshop, initial concepts were developed for how SimStack can be better integrated into a container-based infrastructure, such as the PMD server. In addition, usage scenarios that involve the execution of workflows in the PMD mesh were considered.
The Workflow Store remains the central portal for sharing developed simulation workflows with the community. As previously reported, the available documentation was revised in a hackathon in December 2023 and made publicly available at https://materialdigital.github.io/workflow-store/ to facilitate usability and access to workflows and workflow modules. Work on implementing these concepts continued throughout 2024. This includes actively populating the workflow store with contributions from both the core team and the projects, which significantly increases the diversity and relevance of the available resources. Some examples are explained here:
From this project, several workflows have been added to the store that have the potential to be relevant to a broader group of stakeholders. These include the example “pyiron DAMASK tensile simulation”, which shows how to implement a workflow for calculating the stress-strain curve using the DAMASK continuum code. It also shows how the elastic parameters can be determined using LAMMPS and integrated into the DAMASK workflow. In the example “pyiron DAMASK multiple rolling simulation”, material parameters from the ontology-based Dataspace Management System (DSMS) are accessed, a multi-stage rolling simulation is carried out in DAMASK and an output of the results obtained is demonstrated.
In cooperation with KNOW-NOW, a Simstack workflow was developed to perform a printing simulation with the DEM solver LIGGGHTS. The corresponding publication “An Automatized Simulation Workflow for Powder Pressing Simulations Using SimStack” can be found in the special issue “Digitalization in Materials Science and Engineering”.
In the SensoTwin project, a workflow for calculating the expected remaining service life and damage to all parts of a wind turbine rotor blade based on manufacturing and operating parameters was published in the Workflow Store.
A new pyiron workflow from DiMad titled “MICRESS®Benchmark of Early-Stage Growth from Liquid State – pyiron Workflow” has been added to the Workflow Store. This workflow is used to run simulations with the MICRESS tool within the pyiron framework. Phase field modeling of microstructure evolution, including phase transformations, solidification, and grain growth, is a common application of MICRESS. In the example, the MICRESS tool is used to perform a benchmark simulation of early-stage growth from the liquid state and to optimize the process with pyiron. Thanks to this, a quantitative comparison of the simulation results is possible, right up to the use of Matplotlib to visualize the grain size development over time.
In 2024, some groundbreaking work on using workflows in pyiron and SimStack to solve materials science problems was published. First and foremost is the review article Advancing Digital Transformation in Material Science: The Role of Workflows within the MaterialDigital Initiative in the special issue of Advanced Engineering Matrials (AEM), which will be published soon and linked here.
This article discusses the inherent challenges in adapting workflow concepts and offers a perspective on the development and use of workflows in the respective areas of the various funded projects. In addition, the role of the workflow store within the initiative is presented and a future roadmap for the PMD workflow group is outlined, which aims to further refine and expand the role of scientific workflows as a means of promoting digital transformation and fostering collaborative research in materials science.
But other work from 2024 with fundamental significance for the community should also be mentioned here:
Here, a comprehensive and user-friendly pyiron framework is demonstrated for the entire cycle of machine learning potential (MLP) generation, which consists of (i) creating systematic density functional theory (DFT) databases, (ii) fitting the DFT data to empirical potentials or MLPs, and (iii) validating the potentials in a largely automated approach. The power and performance of this framework is demonstrated for three classes of interatomic potentials: an empirical (EAM) potential, a neural network, and an atomic cluster expansion (ACE). The calculation of a binary composition-temperature-phase diagram for Al-Li is carried out for the validation and application demonstration.
Here, the automated determination of the statistical and systematic error in the multi-dimensional space of convergence parameters for DFT calculations with plane waves, which is necessary for high-throughput calculations, is demonstrated. For this purpose, a formalism was implemented in pyiron that requires the target precision and not the convergence parameters as input. The performance and robustness of the approach are demonstrated by its application to a large number of elements that crystallize in a cubic fcc lattice.
In 2025, the PMD Workflow Group will focus, among other things, on further developing the modularization of workflows into easily reusable workflow nodes, the integration of AI workflows, and the integration of electronic lab notebooks through and into workflows.
In 2024, the PMD core team further developed the created and provided ontologies. Particularly noteworthy is the update of the PMD Core Ontology (PMDco) from version 2.0.8 to version 3.0. The PMDco 3.0 uses the Basic Formal Ontology (BFO-2020), which is standardized in the ISO/IEC 21838-2:2021 standard, as its top-level ontology. In addition, concepts from other ontologies that are compatible with the BFO are used. This decision to revise the PMDCo with reference to the BFO as the top-level ontology was taken at the 1st Hackathon of the HAP Semantic Interoperability at the end of 2023 and represents a consensus in the MaterialDigital community.
As a result of the revised version of PMDco, existing domain ontologies have also been revised, such as the Tensile Test Ontology (TTO) and the Microscopy Ontology (MO). These can be found in dedicated repositories in the MaterialDigital GitHub.
The application ontologies developed so far, which refer to version 2.0.8 of PMDco, remain, like this version of PMDco itself, in their original form in the designated GitHub repository “application-ontologies”. They continue to serve as examples for ontology development and as a basis for numerous PMD demonstrators (e.g. the “Orowan Demonstrator”), which are intended to serve as simple starting points, particularly for those new to the topic.
The second PMDCo Hackathon at BAM took place from November 12 to 14. In the BAM library, 40 participants worked collaboratively on the further development of PMDCo between shelves full of bound knowledge. The positive mood of the last PMD plenary meeting was tangible and significant progress was made in fruitful group work:
PMDCo modules Materials and Data Transformation: In particular, the PMDCo modules “Materials” and “Data Transformation” were further developed. Intensive discussions on concepts relevant to these areas led to the creation of semantic patterns, which were first documented visually and then incorporated into the corresponding modules. The latest version of PMDCo 3.0 can be viewed in the associated [PMDCo 3.0 GitHub Repository (develop branch)] (https://github.com/materialdigital/core-ontology/tree/develop-3.0.0). Furthermore, collaboration and comments are welcome, preferably using GitHub Issues!
Guide Ontology Development: Inspired by intensive discussions at the first Hackathon 2023 and collaborations based on them, a guide to ontology development was created, which has now been published and presented accordingly. It is titled “A Practical Ontology Development Guide” and is freely accessible under the umbrella of the Scientific Ontology Network via this direct link.
Exchange of experts: We were particularly pleased to be able to bring together many experts from industry and academia at this event. In addition to the PMD core team, representatives from MaterialDigital of the first and current second phase, NFDI MatWerk, QI-Digital, DIN Solutions and pyiron were also present. We would like to thank everyone who made this hackathon special.
The main work package Semantic Interoperability can also present new publications, which are listed below in chronological order of their publication in 2024:
FAIR and Structured Data: A Domain Ontology Aligned with Standard-Compliant Tensile Testing - Selected for the ‘Advanced Engineering Materials 2024’ edition
A fundamental study for the development of domain/application ontologies in the field of materials science and engineering was carried out with the participation of the institutions FIZ, IWM, IWT and BAM, using the example of the creation of a tensile test ontology (Tensile Test Ontology, TTO). The TTO represents the mechanical tensile test method semantically, whereby it is linked to the PMDco. Since it was developed based on the associated ISO 6892-1, the TTO is test standard compliant and provides a structured vocabulary for tensile test data. An accompanying categorization of measurement data and metadata facilitates comprehensive data analysis, interpretation and systematic searches in databases. The path from the development of an ontology according to an associated test standard, the conversion of selected tensile test data into the interoperable Resource Description Framework format, to the connection of the ontology and data is shown.
We are very pleased that this paper has been selected to be part of the ‘Advanced Engineering Materials 2024’ issue in the Wiley Online Library. This virtual issue presents a selection of the most outstanding articles published in Advanced Engineering Materials 2024.
Semantic integration of data from different sources
In a collaboration between IWM, FIZ and BAM, a study was conducted on the semantic integration of data from different measurement methods that are merged. The precipitation hardening of an aluminum alloy was used as an example, in which mechanical and microstructural properties from tensile tests and dark-field transmission electron microscopy are correlated over different aging times. An expandable knowledge graph was created using data mapping and appropriate ontologies. This approach follows the FAIR principles and enables sophisticated analysis via SPARQL queries that reveal correlations consistent with the Orowan mechanism.
NLP approach for supporting ontology development
In collaboration with the NIST in the USA, the IWT and the BAM, an NLP approach was presented that can be used to obtain the terminology of the community from a large corpus of scientific contributions and to assign these to corresponding concepts of the PMDco in a further step.
Semantic integration based on ELN data
In collaboration with TU Darmstadt, KIT, FIZ, IWM and BAM, an in-lab pipeline was described that uses electronic laboratory notebooks (ELNs, here eLabFTW) and Python scripts to create semantically enriched, interoperable, machine-processable data. As part of a practical course at TU Darmstadt, students use the ELN eLabFTW to describe their experiments and record measurement data. Linking the ELN with semantic concepts using appropriate Python scripts results in the creation of interoperable data that can be reused and thus fed into a follow-up use.
In 2024, content created in the main area of work Semantic Interoperability was again presented at numerous national and international (scientific) conferences and events, such as:
Some exciting events and developments are planned for the coming year. A special highlight will be the publication of the PMDCo v3.0 as an alpha release in spring. The community is cordially invited to actively participate in the further development and to contribute change and extension requests, e.g. using associated GitHub issues.
In addition, partner projects from the MaterialDigital 3 phase are starting, which we will onboard and support in ontology development. Furthermore, national and international cooperation and collaboration are to be strengthened and expanded in order to strengthen the community and to further disseminate the ideas, approaches and solutions of PMD.
We look forward to a productive 2025 and to shaping the future of semantic interoperability together with the MaterialDigital community. We also warmly invite you to sign up for our mailing list (https://www.lists.kit.edu/sympa/subscribe/ontology-playground?previous_action=info) to participate in our biweekly interactive exchange format for ontology use and modeling, the Ontology Playground.
At the beginning of the year, the architecture group met for a hackathon in Berlin to discuss and work on some important points for the work of the upcoming year. Together with representatives of the community interaction, a revision of the PMD deployment guide - in particular the provision of a PMD mesh connection - and the associated website was initiated. The working points discussed in the hackathon were integrated into the work of the architecture group and processed accordingly. The PMD demonstrator also remained a current, relevant topic in the meetings of the architecture group and was an important part of the presentation of the PMD at the NFDI-MatWerk All-Hands-On-deck, in the kick-off event for the MD2 projects and, of course, at the MaterialDigital plenary assembly. A new component is currently being built to demonstrate a simple example of the use of the PMD mesh. In addition, the architecture group coordinated the commissioning of the further development of the OntoDocker. The collaboration of other working groups, such as Community Interaction, is necessary for the further development as well as for the creation of the demonstrator, to ensure that communication is understandable and targeted. More and more, collaboration across all fields of work is needed, which we have already implemented accordingly in our work.
Since the beginning of 2024, we have been working on a data storage solution for other, MaterialDigital external projects such as projects in the “MaterialNeutral” initiative. The main requirements for this solution are ease of use and the option of semantic annotation of data sets. After evaluating various options, the decision was made to use the solution that the MD1 project KupferDigital has already implemented. This meant that experiences and developments from the project could already be incorporated. A data catalog service based on CKAN (Comprehensive Knowledge Archive Network) is being developed that uses the “Data Catalog Vocabulary” (DCAT) to ensure semantic interoperability of the bibliographic parts of the data sets. By testing various deployments, the actual usability of the solution is confirmed on the one hand and, on the other, a simple and fast provision of the service is ensured. The “data portal” put together in this way should enable users to upload and annotate data via a web interface, as well as to explore already available data sets and to carry out various filtered searches. The connection to other infrastructure components such as a single sign-on (SSO) service like Keycloak can be easily implemented, so that embedding in existing digital ecosystems can be quickly achieved. Training materials are currently being developed to support the use of this solution. We will keep you posted.
In order to make the versatility of the developed solution available for MaterialDigital projects, there are discussions about hosting an adapted service centrally as a PMD service. How this “PMD data portal” is to be implemented in detail is the subject of current discussions. In particular, the potential to search for existing data sets in the PMD mesh using (initially bibliographic) keywords and, if necessary, to facilitate the discovery of other services hosted in the mesh, promises exciting developments in the coming year. Stay tuned and get in touch with us if you want to be part of these developments.
Exciting new scientific articles are constantly being added to our initiative. If you also have publications from your project, please feel free to send them to us at community@material-digital.de. We will share them with the community and ensure that your research is visible.
As part of the special issue in the journal Advanced Engineering Materials prepared by the MaterialDigital initiative, further publications have appeared. An umbrella paper from the PMD in the area of workflows will also be published soon.
Developing an Ontology on Battery Production and Characterization with the Help of Key Use Cases from Battery Research from the DigiBatMat project
Environmental Impact Assessment of Copper-Alloy Production Using Process Simulation and Semantic Modeling from the KupferDigital project
Smart Rubber Extrusion Line Combining Multiple Sensor Techniques for AI-Based Process Control from the DIGITRUBBER project
Seamless Science: Lifting Experimental Mechanical Testing Lab Data to an Interoperable Semantic Representation Markus Schilling et al.
Modeling and Accessing Smart Materials with Shapes Constraint Language Integrity Constraints and Ontologies—The SmaDi Way from the SmaDi project
We recommend the new NFDI podcast, which covers topics such as FAIR principles and innovative data spaces in research and industry in Germany. Episode 1: The National Research Data Infrastructure (NFDI) and the FAIR principles (Prof. Dr. York Sure-Vetter) Episode 2: Secure data exchange between science and industry (Dr. Christoph Lange-Bever)
The 2nd NFDI-MatWerk Conference on Digital Transformation in Materials Science and Engineering will take place from July 8 to 10, 2025 as a hybrid conference in Siegburg and online. Take the opportunity to exchange ideas on current topics in the digitalization of materials science and work on a common vision. Posters and community contributions can still be submitted (https://nfdi-matwerk.de/nfdi/2025/). The MaterialDigital platform will again actively participate in the conference and the exchange - we are already looking forward to it!
This year, we are once again supporting the Young DGM and are delighted to be part of the DGM Advent Calendar! Behind the 24 doors, you will find creative Christmas greetings from the world of materials science and engineering, as well as exciting insights into materials science institutes, research projects, companies and initiatives.
Have fun opening them, be sure to take a look behind Door 1!
As the year draws to a close, we would like to thank you for the valuable cooperation and the lively exchange. We wish you a relaxing and cozy time and look forward to an exciting 2025 with many shared successes!
Until then, stay in touch with us: Follow us on LinkedIn and visit our website to stay up to date.
If you have any questions, please do not hesitate to contact us at info@material-digital.de or via our direct contact persons.
The PMD team
