README.md

EMMO use case for vertical interoperability

Vertical interoperability is about interoperability across two or more granulaty levels.

In this use case we study the welded interface between an aluminium and a steel plate at three granularity levels. In this case, the granularity levels corresponds to three different length scales, that we here denote component, microstructure and atomistic scale.

Creating an EMMO-based user case ontology

The script define_ontology.py uses the Python API for EMMO to generate an application ontology extending EMMO with additional concepts needed to describe the data that is exchanged between scales. The user case ontology can then be visualised with the script plot_ontology.py.

Defining the needed material entities

Assigning properties to material entities

Note that we here also assign properties to e-bonded_atom, even though e-bonded_atom is defined in EMMO.

Assigning units to properties

We choose here to consistently use SI units for all scales (even though at the atomistic scale units like Ångström and electron volt are more commonly used).

Assigning types to properties

In order to be able to generate metadata and to describe the actual data transferred between scales, we also need to define types.

The new application-ontology

The final plot shows the user case ontology in context of EMMO.