Ontology

[jan-janssen]

The part that is currently missing are logical connections, like the equilibrium bulk modulus is the bulk modulus of the equilibrium structure. The EnergyVolumeCurve workflow calculates the equilibrium bulk modulus directly, while the ElasticMatrixWorkflow calculates the bulk modulus of a given structure. Both are only equal if the structure provided to the ElasticMatrixWorkflow is the equilibrium structure.

[jan-janssen]

Another limitation is that the get_thermal_properties() function of the PhonopyWorkflow returns a constant volume over temperature, while the EnergyVolumeCurveWorkflow as well as the QuasiHarmonicWorkflow correctly reproduce the change of the equilibrium volume with temperature (typically increasing). So an ontology would need some kind of ranking for the quality of a given property.