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Metadata and Interoperability in Integrated Computational Materials Engineering (ICME) and Multiscale Materials Modelling (MMM)

Thursday 10 March 2016, 09:20 – 17:00 h
Covent Garden Brussels

Organised by:

The Integrated Computational Materials Engineering expert group (ICMEg)
The EU Multiscale Modelling Cluster (EU-MMC)
The Interoperability (IntOP) and Open Software Platform (OSP) working groups of the
European Materials Modelling Council EMMC

The purpose of the meeting is to discuss a holistic view on materials modelling data.

A holistic view recognises the universal structure of all models ( Physics Equations (PE) and Material Relations (MR)). The MODA, a four chapter organisation of modelling elements is one way of presenting the universal structure of all models and will allow more focused interpretation of modelling information. The question addressed in the meeting is how to represent knowledge and not just a collection of raw data (numbers). The metadata extracted by means of these MODA are used to establish interoperability between different types of models and between models and data. The interoperability is achieved by a fundamental open metadata schema that is based on the elements of material modelling. Starting from this fundamental scheme, we shall present and discuss means to achieve both syntactic and semantic interoperability and how these can be further extended to achieve a more global, cross domain level of interoperability. This metadata schema is capable of providing a channel to link different specific domain standards. The schema is not intended to replace existing specific standards, but is rather intended to harmoniously integrate with, and augment existing domain and implementation specific standards of data. The schema is therefore providing for new fundamental interoperability avenues.

The proposed modelling element structures and metadata schema are neutral to any implementation in specific computer programming languages or formal mark-up schemes such as YAML, XML or JSON. It is also not strictly bound to any specific data file format or model such as HDF5 or netCDF. Nevertheless, specific examples of implementations of the specification of the schema in both simple language (MODA) and the more formal mark-up languages such as YAML and JSON will be presented. Additionally, it will be shown that widely endorsed HDF5 based file formats, with their associated simple hierarchical data model can implement the data schema rapidly and efficiently. The underlying fundamental open schema is further supported by a basic syntactic layer that provides common universal basic attributes (CUBA) defining a set of internally constrained materials modelling vocabulary. The semantics used for the CUBA are further elaborated in the schema allowing machine interpretations so that translations to other domain specific syntaxes and standards are seamless. This is achieved by incorporating a semantic level augmenting the e-CUBA with a common universal data structure (e-CUDS) that provides a neutral representation of the computational metadata including elements from the user case description. In essence, the e-CUDS provide the open semantic based metadata schema and the e-CUBA provide a common language to bridge the nomenclature gap between specific domains and communities. It will be further shown that the MODA together with the e-CUDS and e-CUBA allow for a representation of the computational metadata of all models, including electronic, atomistic, mesoscopic and continuum models.

09:00 09:20 Registration Attendees, Commission Services
09:20 09:30 Welcome and Introduction

– EMMC a bottom-up organisation and its working groups Interoperability and Open Simulation Platform

– EU Multiscale Modelling Cluster of 5 EU projects

– ICMEg, a coordination and networking action (CSA)

A. Hashibon

G. Goldbeck

G.J. Schmitz

9:30 – 10:10 Classification of materials models, vocabulary, workflows and modelling elements MODA (user case, models, computation, post-processing) P. Asinari
10:10 – 10:50 Computational related metadata: strategies for their specification/classification/organisation and their required attributes. A. Hashibon,
T. Hagelien, H. Preisig
10:50 –11.10 Coffee break
11:10-11:40 Implementation, benefits and handling of formal metadata schemata as enablers of Platform interoperability – From Data Structures to Modelling Platforms T. Hagelien

(with input from EU-MMC cluster)

11:40-12:10 Proposal for metadata keywords for the description of a microstructure G.J. Schmitz
12:10-12:50 The hierarchical data format HDF5 – a pragmatic basis and viable approach for linking of models in a file based interoperability approach F. Sacconi,

G.J. Schmitz,

B. Patzak

12:50-14:00 Lunch break
14:00 – 14:20 Industrial Materials Design: challenges for metadata and interoperability from an engineering workflow and database perspective D. Cebon
14:20 – 14:40 Industrial Materials Design: challenges for metadata and interoperability from a discrete software owner perspective A. Blom, E. Wimmer
14:40 – 15:00 Industrial Materials Design: challenges for metadata and interoperability from a manufacturer perspective B. Rijksen, DOW
15:00 15:30 Response to Challenges: Meta level description of the challenge cases. J. Friis,

A. Hashibon,

H. Rusche

G.J. Schmitz

15:30-15:50 Coffee/Tea break
15:50 17:00 Concluding Panel discussion Panellists:

1.Discrete electronic SWOs : Nicola Marzari (psi-K)

2.Discrete SWO: Anders Blom (EMMC, QuantumWise)

3. Characterisation: Marco Sebastiani (UniRomaTre)

4. Databases: David Cebon (Granta Design)

5. Industrial End Users: Bart Rijksen (DOWchemicals)

6. InterOperability : Adham Hashibon ( EMMC)

7. Continuum SWO: Georg Schmitz (ICMEg)


Pietro Asinari