This Infrastruture Use Case (IUC17) focuses on establishing a FAIR-compliant semantic infrastructure for describing crystalline defects across multiple length scales and methods. Crystalline defects such as vacancies, dislocations, and grain boundaries are fundamental to the physical properties of materials, yet their semantic representation is inconsistent across simulation tools and experimental methods. This IUC addresses this gap by developing ontologies and metadata schemas that enable findable, accessible, interoperable, and reusable data. The emphasis lies both on generating new annotated data, and on standardizing and enriching existing data through semantic annotation, thereby improving its reusability across the community. Central to this effort is the Open Crystallographic Defect Ontologies (OCDO) organization, developed through a community-driven approach in IUC17. Complementary efforts include the Computational Materials Sample Ontology (CMSO) and Atomistic Simulation Method Ontology (ASMO), as well as the python tool atomRDF, which enables automated semantic annotation within simulation workflows. By harmonizing defect and microstructure data across the MSE community, this IUC provides a semantic layer for integrating multi-scale materials data into broader research data infrastructures and computational workflows.
Main requirements:
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| Main Task Area: TA-SAI Other related Task Areas: TA-WLE |
| Possible connections within NFDI: FAIRmat |
| Material/Data: - Single- and polycrystalline materials/metals - Simulation data - Post-processed microscopy data |
| Main Success Scenario: Researchers are able to describe, annotate, and query crystalline defect data across scales and methods using a unified ontology infrastructure, enabling cross-comparison between atomistic simulations, mesoscale models, and experimental microscopy data. |
| Added value for the MatWerk community: Reusable, interoperable semantic framework for crystalline structures and defects across MSE domains. This generalization enables consistent metadata standards, supports automated workflows, and facilitates integration into broader data infrastructures. |
IUC17 is a core component for TA-SAI, providing essential use-case-driven input for the development and validation of ontologies describing crystalline defects across scales and methods. The IUC directly contributes to TA-SAI by building the Open Crystallographic Defect Ontologies (OCDO) and aligning them with broader semantic frameworks within NFDI and beyond. Participant projects contribute domain expertise in defect characterization, simulation and materials informatics. Their research data and simulation methodologies serve as use cases to test and refine the ontology instantiation and knowledge graph development, linking ontology terms to real computational workflows and datasets.
Software and Workflows
Demonstrator
NFDI-MatWerk
Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI 38/1 – project number 460247524.
NFDI-MatWerk
Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI 38/1 – project number 460247524.
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