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Poster Details
Poster: 18 | Presenter: Maja-Olivia Lenz | |
Ontologies in Computational Materials Science With the tremendous increase in the amount of data in materials science, new ways to
store and annotate data are necessary to ensure fulfilling the FAIR principles – and
to do efficient, good, and new science. Consequently, ontologies have been of
increased interest as they do not only allow storing and annotating but also
semantically linking data even across domains. This way data are represented in a
machine-readable fashion which opens up new application possibilities, for example in
interdisciplinary research, to increase reusability of data, or asking complex questions
requiring knowledge from different domains. The European Materials and Modeling
Ontology, EMMO (http://emmo.info/), is an attempt to provide a representational
framework for the physical sciences. However, appropriate ready-to-use domain
ontologies are so far completely lacking in the field of materials science. There are
several large databases for computational material data each adopting their
own meta data schemes for data annotation. The largest is the NOMAD
Repository that has most other relevant databases in the field included.
Furthermore, the NOMAD Archive provides a normalized form of these data
independent of their source using the NOMAD Metainfo [1] as metadata schema.
The NOMAD Metainfo includes a number of relations between concepts
and therefore already goes beyond the simple metadata concept. We have
converted it to the ontology format OWL and demonstrate on this poster how
this enables connecting multiple sources of knowledge. Within the NOMAD
ecosystem, we have created a NOMAD Structure Ontology (NSO) in order to
represent materials, in particular crystaline solids, as well as a NOMAD
Properties Ontology (NPO) that semantically describes concepts used by
materials scientists. One example is the electronic band structure and its
relations to various physical, chemical, and elastic properties. We demonstrate a
first application of this NOMAD ontology triad (Metainfo Ontology, NSO
and NPO) and showcase interoperability with external ontologies. As an
outlook we discuss ideas how to connect with experimental data through
ontologies.
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Please contact the poster presenters via E-Mail: lenz@fhi-berlin.mpg.de | |