EMMC The European Materials Modelling Council

Introduction to Interoperability

Part III

Alexandra Simperler

On-line 29.4.2019

https://emmc.info/

EMMC The EMMO round table

Emanuele Ghedini(University of Bologna)

Gerhard Goldbeck(Goldbeck Consulting)

Adham Hashibon(Fraunhofer Institut)

Georg J. Schmitz(Access)

Jesper Friis(SINTEF)

EMMC Outline

• Interoperability

• Interoperability and Ontology

• Open Simulation Platforms (OSPs)

EMMC Interoperability

the exchange of information is achieved only when a common representation is used between different systems

wrappers (in case of software systems) provide a translation between the internal representation of a system to a common representation, that can be understood by other systems and translated in their respective internal representations by their respective layers

EMMC Interoperability vs compatibility

Interoperability: ability of two or more

systems to exchange information between them through a common

representational system to perform a

complex work that cannot be done by each

single system aloneno privileged one-to-one connection

between two system types should be

implemented within the interfaces � one system can ignore the details about other

systems.

Compatibility: ability of two or more

systems to establish a one-to-one connection between them

usually due to strong similarities in

their internal representations that facilitate mutual understanding

systems are fully aware of the type and identity of the other connected

systems.

© Emanuele Ghediniand EMMC-CSA

EMMC Interoperability Problems …

… in Materials Modelling:

horizontal interoperability - the use of

different codes for a single materials

case

vertical interoperability- transferring

data between several codes and

model types used to simulate the

same material case.

EMMC Semantic Interoperability Levels

Numerical level - code representations

Material user case level -representation of the material

Scientific community level -enabling exchange between scientists

EMMC

Interoperability

and Ontology

EMMC Scientific Community Level

• establishing a common “language” (i.e. a common vocabulary, terminology and a standardised classification) covering various communities and sub-disciplines

• suitable common representation systems (human readable form): journal publications, reports, workshops, …

• First steps: Review of Materials Modelling (RoMM) and the CENWorkshop Agreement: Materials modelling – Terminology, classification and metadata (CWA), standardised documentation of simulations (MODA)

� The formalization of the EMMO in OWL-DL enables the use of tools like Protégé or OWL-API that can be used directly by a single expert to understand the standard and use it to represent the information

EMMC Material User Case Level

Material user case: univocal and detailed descriptions of problems of interest of the materials community (e.g. a material, a device, a process, …)

Includes information about the components and their typologies(e.g. fluid, composite, molecule, …), the spatial extension of each component, the evolution in time, the physical phenomena involved

To enable interoperabilitymaterial user cases must be formalized in a common representational system that allows a rigorous expression of all the details material user case should be understood by other systems (e.g. experts, software)data management is important

EMMC Material User Case Level

So, if the descriptions

we need on the

mesoscopic level as demanded by the

ontology can be given,

we could model on the mesoscopic level. If

they cannot be given,

we are forced to work

on the continuum level.

An ontological approach for the description of the user case, based on

mereotopology, is better suited for the purpose to build an

interoperability architecture:

EMMC Numerical Level

Discretization-methods: discretization techniques of the physics equations and materials relations (e.g. FEM, FVM), the discretization of space (e.g. grid generation), the generation of the numerical problem (e.g. linear system)

Numerical-solver: pure mathematical, includes the techniques used to numerically solve the problem generated by the discretization technique

Interoperability environment should enable the exchange of information between systems so that different numerical-solvers can be used to solve the problem generated by a specific discretization-method applied to a physical model.

Connected systems can be automated systems (e.g. software).

EMMC

Open

Simulation

Platforms

EMMC Architecture

Codes

several software

codes that

represent various

elements of a

simulation

pre-and post-

processing

OSP

open semantic standard

described in an ontology

supports all aspects of a

simulation, including pre-

and post-processing and

computational

representations of

models

Wrappers

support different

levels of linking and

coupling

EMMC Coupling/Linking Taxonomy

• High-level wrappers/Low-level integration: Software tools are black-boxes (commercial, no access to the runtime model data ) - Wrappers work at data level only and are essentially data translators to provide standard format inputs and outputs dataset to and from the third-party software tool.

• Mid-level wrappers/Mid-level integration: Software tools (grey boxes, commercial plus API, open source) provide partial access to internal data through API that are used to build the wrapper that will connect them to the OSP.

• Low level wrappers/High-level integration: Software tools (white-boxes) allow tight coupling.

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EMMC Ontology and Metadata

38.5 °C ?

Syntactic interoperability: YES - declaration of the format

Semantic interoperability: NO - the meaning of the data is yet unclear

EMMC Ontology and Metadata

Ontologies can provide a meaning for data by the definition of concepts to which data belongs

The metadata-based architecture for interoperability can then be derived directly upon representation of concepts in a formal ontology.

Not easy …• several different languages (e.g. OWL, Common Logic, CycL) • logical frameworks can be different (e.g. OWL-DL, FOL, HOL)• Wrong choice in the design phase• Need to agree on metadata schema• Unestablished automated procedure to move from concepts to

metadata

EMMC Example: SimPhoNy

© Adham Hashibonand

EMMC Example: SimPhoNy

Common Universal Data Structures (CUDS) were developed � metadata schema for representing all

information needed to perform a simulation

Common Universal Basic Attributes (CUBA) � constrained

list of vocabularies transcending all models

Data structures generation from an ontological representation, using a code generator to build Python classes to build data structures from a YAML (YAML Ain'tMarkup Language) formalized ontology and thus achieve interoperability.

EMMC EMMO and Interoperability

Mereology-based multiscale interoperability

Granularity (better than scale!) as tool to navigate

through scales (vertical interoperability)

User case and connections with several models

One user case and multiple models scenario

(horizontal interoperability)

EMMC

… a

nd

be

yo

nd

!

Interoperability Interoperability Interoperability Interoperability

on a large scaleon a large scaleon a large scaleon a large scale

Modelling Modelling Modelling Modelling

integrated in integrated in integrated in integrated in

Business Business Business Business

DecisionsDecisionsDecisionsDecisions

Where are we going?

Digital Digital Digital Digital

MarketplacesMarketplacesMarketplacesMarketplaces

EMMC

EMMC-CSA project has received funding from the European Union's Horizon 2020

research and innovation programme, under Grant Agreement No. 723867.