The INTERSECT Ginestra-AiiDA interface is conceived to exchange European Materials Modelling Ontology (EMMO) compliant data from/to the AiiDA database in both the Material-to-Device (M2D) and Device-to-Material (D2M) workflows.
Its realization has represented one main step toward the implementation of the syntactic interoperability and the realization of the simulation Hub (sHub) of the IM2D, as it allows for the interconnection via AiiDA of the device (GinestraTM) and of the materials (SIESTA, Quantum ESPRESSO) codes.
For the M2D workflow, it is possible to retrieve/import a crystalline structure, retrieve a physical property, or submit/monitor the property computation. In case of D2M the interface queries the AiiDA database via the REST-API, looking for the materials that match the outputs of the first block. Query may be refined according to specific filters: candidate materials list, variability range for the parameter, concatenation of multiple conditions (e.g., the material should satisfy both the band-gap and the dielectric constant values).
Being the Ginestra-AiiDA plugin a genuine outcome of the INTERSECT project, it will be released as Open Source Software (OSS): General Public License (GPL) or Lesser GPL (LPGL). Leveraging the Ginestra-AiiDA interoperability, this open source product can drive GinestraTM revenues and/or material characterization and/or device modeling consulting services.
Read more on Deliverable 4.7 “Business Plan Assessment and Revision” and write to email@example.com for information.
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