Conference on a FAIR Data Infrastructure for Materials Genomics

Conference on a FAIR Data Infrastructure for Materials Genomics

3 - 5 June, 2020 I virtual meeting

In order to facilitate poster discussions, we need a fair amount of self-organization in order to match poster presenters and their audience. Besides the schedules Poster Sessions, presenters and attendees may contact eachother by E-Mail (see presenter's address at the bottom of the page) and will have access to a chat platform to discuss and to coordinate video calls.

  • Please register here in order to join the FAIRDI2020 team channel to meet and discuss your work among the participants.
  • Besides the official meeting rooms, participants are encouraged to organize video calls among themselves. A platform that works for small groups and without registration is Jitsi. For example via the FHI’s jitsi server:

Poster Details

Poster: 18 | Presenter: Maja-Olivia Lenz

Ontologies in Computational Materials Science

Maja-Olivia Lenz1, Luca M. Ghiringhelli1, Carsten Baldauf1, Matthias Scheffler1

1 Fritz Haber Institute of the Max Planck Society

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 (, 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.

[1] L. M. Ghiringhelli et al., npj Comput. Mater. 3, 46 (2017).
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Page last modified on June 04, 2020, at 06:51 PM EST