european materials modelling council - emmc

The European Materials Modelling Council

IUPAC MODSIM Workshop 2018 – Milan (Italy) 20 Feb. 2018

European Materials Modelling Council - EMMC

EMMC-CSA H2020-NMPB-2016-2017 Grant 723867

MolSimEng

IUPAC MODSIM Workshop 2018 Milan (Italy) – 20 Feb. 2018

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Luca Bergamasco1, Pietro Asinari1, Emanuele Ghedini2, Gerhard Goldbeck3

1 Politecnico di Torino; 2 University of Bologna; 3 Goldbeck Consulting (GCL)



Outline of this talk

• European Materials Modelling Council (EMMC)

– The EMMC objectives and structure – The EMMC-CSA project

• Outcome (so far) for Interop. & standardization – The Review of Materials Modelling (RoMM v6) – The MOdelling Data (MODA) approach – The Chen Workshop Agreement (CWA) – The European Materials Modeling Ontology (EMMO)

• The EMMC collaborative platform • Conclusions

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European Materials Modelling Council (EMMC)

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The EMMC community

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European network (established in Feb. 2014) to coordinate, support and promote the industrial uptake

of materials modeling in Europe

End-Users (non exhaustive list)

Software Owners (non exhaustive list)

Translators (non exhaustive list)

Model developers (non exhaustive list)



EMMC-CSA: The “engine” of the council

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EMMC-CSA H2020-NMPB project (Coordination & Support Actions)

to boost the activities of the Council (Sept. 2016)

WORK PACKAGES • WP1: Model Development and Validation (POLITO) • WP2: Interoperability and Integration (GCL, UB) • WP3: Data repositories and Marketplace • WP4: Translation and Training for Companies (POLITO) • WP5: Professional Software Deployment • WP6: Industrial Integration and Economic Impact • WP7: Dissemination and stakeholders’ community integration • WP8: Coordination and Project Management • WP9: Ethics requirements



EMMC-CSA: Project organization

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WP6: Industrial Integration and Economic Impact

WP1: Model Development and Validation

WP2: Interoperability and Integration

WP3: Data repositories and Marketplace

WP4: Translation and Training for Companies

WP5: Professional Software Deployment

WP8

: Coo

rdin

atio

n &

P

roje

ct M

anag

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WP7

: Dis

sem

inat

ion

INDUSTRIAL APPLICATION

KNOWLEDGE TRANSFER

FOUNDATIONS



EMMC-CSA: the consortium

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Outcome (so far) for Interop. & standardization

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Review of Materials Modelling (RoMM v6)

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The EC document (V6) for Materials Modeling

FULL/SHORT versions (V6) https://publications.europa.eu

EMMC IS CONTRIBUTING TO THE V7 UPDATE!

The RoMM serves as a reference for standard documentation!

https://publications.europa.eu/

https://publications.europa.eu/



RoMM V6: overview

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The RoMM serves as a reference for systematic documentation of materials modeling approaches and contains lists of items for the users - e.g. physics equations

MODA examples Content

Let us go through the MODA!



MOdelling DAta (MODA): key concepts

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is a template for the standardised description of materials models: https://emmc.info/moda/ (MODA RoMM VII) The MODA is meant to guide users towards a complete high-level documentation of material models, starting from the end-user case to the computational details. It provides all necessary aspects for: description, reproducibility, curation and interfacing with other models.

MODA - MOdelling DAta

Review of Materials Modelling RoMM V6

It includes also information about the user case, the numerical solver and model input/output.

The MODA is based on the core concepts of

Vocabulary, classification and metadata for materials modelling

(130 FP7 and H2020 projects) https://bookshop.europa.eu/en/what-makes-a-material-function--pbKI0616197/

PHYSICS-BASED MODELS MODEL ENTITIES

https://emmc.info/moda/

https://bookshop.europa.eu/en/what-makes-a-material-function--pbKI0616197/















MOdelling DAta (MODA): model classification

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not according to the size of the application or system nor according to the length scale of the phenomena to be simulated nor according to the solver type

IN THE MODA, MATERIALS MODELS ARE CLASSIFIED VIA THE

ELECTRONS ATOMS BEADS CONTINUUM VOLUME

Self-contained, physically distinct, internally frozen, physical ‘thing’

Bead: Discrete entity consisting of more than one atom (e.g. groups of atoms, nanoparticles, grains). Continuum Volume: Volume in which the material is averaged.

MODEL ENTITY

WHOSE BEHAVIOUR IS DESCRIBED BY PHYSICS



MOdelling DAta (MODA): physics-based models

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PHYSICS EQUATION PE

Equation based on a physical/chemical theory which describes the spatial and temporal evolution of a chosen physics quantities of the entity

MATERIAL RELATIONS MR

Information on the material needed to close the PE and to make the system of Governing Equations solvable

PHYSICS QUANTITIES

PHYSICS-BASED MODEL

CLASSICAL MOLECULAR DYNAMICS

Newton’s equation of motion Lennard-Jones potential MR PE

FLUID DYNAMICS Navier Stokes equation

Stress tensor for incompressible flows MR

PE

EXAMPLES

Model throughout the RoMM means physics-based model.

Data-based models are surrogate (phenomenological) models obtained from physics-based models or experimental data: need to be described in the MODA!



MOdelling DAta (MODA) in practice

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+

The MODA scheme: two-part document

MODA examples, templates and online-creation tools are available on the EMMC website (we will see it next):





CEN Workshop Agreement (CWA)

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The CWA development • Following the proposal by a group of European scientists involved in materials

modelling CEN (European Committee for Standardization) organized a workshop on the subject “Materials modelling terminology, classification and metadata”

• The aim was to agree on a terminology and classification of materials models and organize the description of materials modelling applications based on the RoMM and the MODA

• A common terminology in materials modelling should lead to simplified and much more efficient communication and lower the barrier to utilizing materials modelling

• The end result was the adoption of a CEN Workshop Agreement (CWA), a best practices document for further standardization efforts and input for the development of a future certification scheme.



The CEN/WS MODA on Materials Modelling

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CEN/WS MODA - Materials modelling - terminology, classification and metadata



The CWA draft

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MODA



European Materials Modelling Ontology (EMMO)

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The EMMO basis: BFO

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EMMO RELIES ON THE STRUCTURE OF THE BASIC FORMAL ONTOLOGY (BFO)

The Basic Formal Ontology (BFO) is a small, upper level ontology that is designed for use in supporting information retrieval, analysis and integration in scientific and other domains.

BFO is a genuine upper ontology. Thus it does not contain physical, chemical, biological or other terms which would properly fall within the coverage domains of the special sciences. The theory behind BFO was developed in 2002 first by Barry Smith and Pierre Grenon.

http://basic-formal-ontology.org/



The EMMO representation

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e-

p n

has_part

With EMMO we create a representation of the real world granularity of material entities that follows physics and materials science perspectives.

A ‘material’ in the user case can be described univocally by declaring entities under EMMO hierarchy.

The basic idea is that the ‘material’ can be represented at different levels of granularity, depending on perspective.

has_part

has_part has_part has_part has_part has_part



The EMMO structure

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THE EMMO MATERIAL BRANCH EXTENDS THE BFO MATERIAL ENTITY WITH MATERIAL OBJECTS AT 4 DIFFERENT LEVELS OF GRANULARITY.



The EMMO material branch

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has_direct_part

has_member_part

THE EMMO MATERIAL BRANCH PROVIDES A LEVEL OF DETAILS OF material objects ENTITIES BY INTRODUCING PHYSICS-BASED OBJECT DEFINITIONS (e.g. photon, nano-structure, solid)



The EMMO: example representation

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EXAMPLE OF MULTIPLE REPRESENTATIONS OF A N2 MOLECULE



EMMC WS on Interop. in Materials Modeling

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Interoperability in Materials Modelling - IntOP2017

• The purpose is to discuss recent developments in interoperability approaches in materials modelling and related fields

• Focus on semantic interoperability based on a future European Materials Modelling Ontology (EMMO)

• Definitions of some of the terms in such an ontology are the subject of a CEN Workshop Agreement (CWA)

50-60 experts from the academic and industrial materials modelling community covering different types of models and applications, database repository owners and representatives.



The EMMC collaborative platform

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EMMC website: https://emmc.info/

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EMMC vision: distribute & collect (feedback)

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Collect feedback

Digest & elaborate

Distribute outcomes

COMMUNITY ENDORSEMENT!

EMMC website • BLOGS • MODA TEMPLATES • PUBLIC DOCS • TRAINING MATERIAL • …



Conclusions

• European Materials Modelling Council (EMMC)

– Large community endorsement – Direct interaction with EC (Council) – Widely collaborative approach

• Standardization (CWA) – Draft standardization based on wide endorsement – Best practices document for further standardization – Input for development of a future certification scheme

• Starting from the CWA, would it be possible to envision a collaboration between IUPAC and EMMC?

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This project has received funding from the EU H2020 project: EMMC-CSA H2020-NMPB-2016-2017 GA n. 723867

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european materials modelling council - emmc

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