Revolutionizing Materials Science through Data-Driven Approaches and FAIR Principles

Data-driven materials science is reshaping the design and development of materials, moving away from traditional
trial-and-error methods that have defined the field for decades. Predicting empirical relationships for precise
experimental control has proven challenging for human cognition alone. This complexity is further amplified when
combining datasets from different labs or researchers due to the lack of standardized data models, workflows, and
characterization methods. Linking data from diverse areas, such as synthesis, experimental characterization, and
theory, with shared metadata schemas and ontologies, could unlock transformative paradigms in material discovery,
engineering, and optimization.
The FAIRmat (fairmat-nfdi.eu) initiative is addressing these challenges by developing research data management
(RDM) tools to embrace the data-driven approach in materials science [1]. A key component of FAIRmat is the
NOMAD platform (nomad-lab.eu) [2], an open-source software initially designed as a repository for computational
materials data. It now supports experimental data, serving as a comprehensive RDM tool with data analysis
capabilities. Notable features include the Electronic Laboratory Notebook (ELN), a digital tool replacing paper-based
notebooks. The ELN allows for the creation of custom data schemas and visualizations, integrating manual inputs
with automated file parsing.
A bottom-up strategy is being used to structure data schemas for specific experiments, with the aim of generalizing
recurring similarities into a standard format. Adopting common data structures eliminates parsing barriers, enabling
seamless data sharing and integration. NOMAD supports robust data retrieval through a user-friendly graphical
interface and API. It can also be installed locally (NOMAD Oasis) to ensure data privacy.
This seminar will explore how the NOMAD platform supports the entire RDM lifecycle, demonstrating its features and
underlying concepts for advancing materials science research.
References
[1] Scheffler, M., et al. FAIR data enabling new horizons for materials research. Nature. 2022; 604, 635-642.
[2] Scheidgen et al. NOMAD: A distributed web-based platform for managing materials science research data.
Journal of Open Source Software. 2023; 8(90), 5388.
[3] Wilkinson, M., et al. The FAIR Guiding Principles for scientific data management and stewardship. Sci Data.
2016; 3, 160018.

This work is funded by the NFDI consortium FAIRmat - Deutsche Forschungsgemeinschaft (DFG) - Project 460197019