iuc17_demonstrator
Science Score: 44.0%
This score indicates how likely this project is to be science-related based on various indicators:
-
✓CITATION.cff file
Found CITATION.cff file -
✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
○DOI references
-
○Academic publication links
-
○Academic email domains
-
○Institutional organization owner
-
○JOSS paper metadata
-
○Scientific vocabulary similarity
Low similarity (10.9%) to scientific vocabulary
Repository
Basic Info
- Host: GitHub
- Owner: pyscal
- License: mit
- Language: Jupyter Notebook
- Default Branch: main
- Size: 9.4 MB
Statistics
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
- Releases: 1
Metadata Files
README.md
IUC17_demonstrator
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.
Using the demonstrator
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:
| Jupyter notebook | GUI |
|-------------------|-----|
| 
| |
Computational Material Sample Ontology (CMSO)
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
atomRDF
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
Support and contributing
For any questions or feedback, don't hesitate to contact us:
a.azocar.guzman@fz-juelich.de
matwerkoms@fz-juelich.de
Authors and acknowledgments
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.
Owner
- Name: pyscal
- Login: pyscal
- Kind: organization
- Repositories: 2
- Profile: https://github.com/pyscal
Citation (CITATION.cff)
cff-version: 1.2.0 title: IUC17 demonstrator message: >- Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI 38/1 – project number 460247524 type: software authors: - given-names: Abril family-names: Azocar Guzman affiliation: Institute for Advanced Simulations – Materials Data Science and Informatics (IAS-9), Forschungszentrum Jülich GmbH orcid: 'https://orcid.org/0000-0001-7564-7990' - given-names: Sarath family-names: Menon affiliation: Max-Planck-Institut für Eisenforschung GmbH orcid: 'https://orcid.org/0000-0002-6776-1213' date-released: '2024-02-15' url: 'https://git.rwth-aachen.de/nfdi-matwerk/ta-oms/iuc17_demonstrator' license: "MIT" repository-code: https://git.rwth-aachen.de/nfdi-matwerk/ta-oms/iuc17_demonstrator type: software version: 1.0.0
GitHub Events
Total
- Push event: 4
Last Year
- Push event: 4