The IUC17 demostrator is developed in the context of the NFDI-MatWerk conference. The specific user journey is the calculation of formation energies of vacancies.
- Application-level ontology for material science computational samples, CMSO, which initially describes samples on the atomistic level. (TA-OMS)
- The use of this ontology is aided by a software tool for automated annotation of structures using available atomic structural codes, atomRDF. (TA-WSD)
- atomRDF provides a way for users of common atomistic structure codes to implement RDF store and SPARQL querying.
- The use of this controlled vocabulary in a linked open data form ensures interoperability between different structural file formats and software, while also offering the possibility of making data findable and reusable.
The demonstrator can be used either through a graphical user interface or a jupyter notebook. The demonstrator can be run on the browser using the following links:
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Semantic description of computational materials science samples (or structures). Initially focusing on the description at the atomic scale. Crystallographic defects are described in the POint Defect Ontology (PODO) and the PLane Defect Ontology (PLDO).
CMSO can be found in the GitHub of the Institute for Materials Data Science and Informatics (IAS-9) of Forschungszentrum Jülich. CMSO on GitHub
Python tool for ontology-based creation, manipulation, and quering of atomic structures. It is based on pyscal, a python library written in C++ for calculation of local atomic structural environment.
atomRDF is developed in the pyscal GitHub organization. atomRDF on GitHub
For any questions or feedback, don't hesitate to contact us:
TA-OMS: Abril Guzman, Volker Hofmann, Stefan Sandfeld.
TA-WSD: Sarath Menon, Tilmann Hickel.
Participant Projects: PP01: Thomas Hammerschmidt; PP18: Tilmann Hickel; PP21: Rebecca Janisch, Markus Stricker.
This work is supported by the NFDI-Matwerk consortia.