#  DATA MANAGEMENT PLAN  
  
<table>  
<tr>  
<th>

**1**

</th>  
<th>

**DATA SUMMARY**

</th> </tr> </table>

The purpose of data collection and generation for this project is to validate
results given in any scientific publications about the virtual market place,
its underlying technologies (materials modelling metadata schema, ontology
etc.) and non-confidential simulation results produced in the framework of WP5
(“ _End user cases: requirements, validation and demonstration_ ”).

The main data types originating from the end-user case studies generated
during the project will be computational workflows, simulation inputs,
trajectories, post-processed simulation data and associated documents.
Workflows, simulation parameters, simulation trajectories and post-processed
outputs will originate from molecular dynamics (MD), dissipative particle
dynamics (DPD) or computational fluid dynamics (CFD) approaches using a
variety of computational codes. Documents include journal articles and
technical reports produced during the project providing information on setting
up simulations used to determine material properties. Both of these data types
will have descriptive metadata attached to them.

No previously generated simulation data will be re-used for the project.
Associated documents will be used to produce inputs for simulations: these can
be determined either manually or automatically using machinelearning
techniques.

The simulation data will be generated from series of simulations produced by a
number of software packages (e.g. DL_POLY, DL_MESO, LAMMPS, OpenFOAM)
originating from example industrial use cases for the marketplace. Associated
documents will be acquired from a variety of sources, including openly
available repositories, and used as part of a knowledge base to devise the
required inputs for simulations.

Each simulation dataset is likely to be very large (up to hundreds of
gigabytes) but only a limited number of these will need to be stored to enable
reproducibility of scientific publications. Each associated document is likely
to be fairly small (a few megabytes).

Documentation and software tools required to access and re-use the simulation
data will also be deposited. The software tools will include metadata readers
and analysis programs to obtain material properties from simulation data and
generate inputs for additional post-processing steps.

The data will be of use to researchers intending to reproduce and verify
simulation results, as well as being a demonstration of the market place’s
abilities and flexibility.  
  
<table>  
<tr>  
<th>

**2**

</th>  
<th>

**FAIR DATA**

</th> </tr>  
<tr>  
<td>

</td>  
<td>

</td> </tr>  
<tr>  
<td>

2.1

</td>  
<td>

MAKING DATA FINDABLE

</td> </tr> </table>

Simulation data will either be produced directly with discoverable metadata
(by means of APIs for various simulation codes) or have the metadata attached
to it using a post-processing wrapper. In the case of data generated for
storage and curation, a Digital Object Identifier (DOI) can be generated and
included in the attached metadata. Documents associated with simulations will
have metadata attached using a wrapper program before being included in openly
accessible repositories. In the case of research articles and other technical
documents that are available online, DOIs are typically already supplied and
can be included in the attached metadata.

A naming convention for simulation data files and their associated data
(articles and reports) will be devised that will include a date and time stamp
to help identify particular simulations: this information will also be
included in the searchable metadata associated with the files.

The metadata for simulations and associated data will include searchable
keywords that will allow simulations to be identified by e.g. methods,
material. Re-use of at least sections of previous simulation workflows will be
optimized if they can be searched for as part of the translation process for
new problems.

The metadata used for simulation data will identify the kind of software used
to generate the data as well as specific codes and version numbers.

A metadata standard will be created in the course of the project in
collaboration with ongoing EMMC-activities to uniquely identify the user case,
the generic physics, and the specific computational details adressed in the
simulations based on the European Materials Modelling Ontology (EMMO). At
least some of the taxonomies required for the marketplace can already be
identified along the lines of MODA, e.g. modelling entities, physical
equations, while others will need to be devised to provide details of required
computational solvers and software. A wide agreement on this metadata standard
endorsed by many practitioners in the field of computational modelling will
greatly aid the accessibility and finding of data produced in this project.  
  
<table>  
<tr>  
<th>

2.2

</th>  
<th>

MAKING DATA OPENLY ACCESSIBLE

</th> </tr> </table>

Comparatively little data generated during the lifetime of the project will be
made openly available by default, as some simulation results may have
potential for commercial or industrial protection. The data to be stored for
open access will be selected to ensure no intellectual property rights
belonging to any project partner are infringed while still allowing results to
be validated.

Data to be made openly accessible will be prepared for deposition and notice
given to all project partners, who will have 30 days to veto the data release
(either in its entirety or in part) and, if possible, suggest remedies to
ensure their interests in the results or background are safeguarded. A minimum
embargo period of 45 days prior to release will be applied: the eventual
release date for the data will be supplied in its associated metadata. This
process is in accordance with Article 29, Paragraph 29.1 of the VIMMP Grant
Agreement

In cases where documents specifying simulation input information are
commercially sensitive, access to the documents may be restricted and links to
these in the metadata supplied with simulation output data may be removed to
allow the latter to become openly accessible. (Reverse-engineering simulation
trajectories to obtain input parameters is considered unfeasible for material
systems of the complexity considered in the industrial use cases.)

The selected data with its associated metadata, documentation and software
tools for access will be deposited in an openly accessible repository for
long-term storage and curation.

The data will be supplied in a file format based on the Allotrope Data Format:
software tools will be developed during the project to allow data to be
accessed, attach and read metadata.

Documentation on the proposed data format and the software tools required to
access the contained data will be supplied in the repository.

The software tools for accessing deposited data, attaching and reading
metadata will be included in the repository as open source codes.

The openly accessible repository for the data, metadata, documentation and
code has yet to be decided upon, but three options are under consideration:
(1) Zenodo, (2) EUDAT, and (3) a section of the data and model store of the
VIMMP-marketplace platform itself (due to be setup by the end of the project).
Each option has benefits and drawbacks, e.g. Zenodo permits free deposition of
EC-funded research for datasets of up to 50GB (which may not be enough for
some datasets). Association of the selected repository with OpenAIRE is
desirable for enabling access to data.

No restrictions on the use of deposited data will be applied.  
  
<table>  
<tr>  
<th>

2.3

</th>  
<th>

MAKING DATA INTEROPERABLE

</th> </tr> </table>

The simulation data produced in the project will be interoperable by design:
standardized open data formats will be created to simplify exchange of data
between different codes and modelling methodologies.

The metadata vocabularies created for the project and used for deposited data
will be created along the lines of the MODA framework (see above). Extensions
required to fulfil the needs of the marketplace will be put to the wider
materials modelling community for consultation and contributed back to MODA
for proposed inclusion in future versions.  
  
<table>  
<tr>  
<th>

2.4

</th>  
<th>

INCREASE DATA RE-USE

</th> </tr> </table>

Data to be made widely available will be licensed under an open-source licence
(to be decided).

Selection of the data to avoid IP conflicts should allow its perpetual re-use
by third parties after its embargo period – at least 45 days after intent of
release.

The data selected for release will be useable by third parties, both during
the lifetime of the project and afterwards on a permanent basis.

Mechanisms to ensure integrity of stored data will be implemented: these will
either be based upon existing practices in the case of available open research
data repositories or devised along similar lines for the marketplace platform
data store. Analytics, cognitive methods and fast uncertainty quantification
techniques will be developed during the lifetime of the project to supply
quality measures for simulations.  
  
<table>  
<tr>  
<th>

**3**

</th>  
<th>

**ALLOCATION OF RESOURCES**

</th> </tr> </table>

The costs of making data FAIR include those for the acquisition of existing
data (i.e. documents with information on simulation inputs) and manual
application of descriptive metadata, data back-up, storage and security. Over
the lifetime of the project, these are estimated at approximately €30,000,
two-thirds of which is likely to be used for applying descriptive metadata to
acquired documents. Some savings may be effected by using established data
repositories (e.g. Zenodo, EUDAT) that offer free deposition of research data.

€67,000 was requested in the project bid to dedicate a section of a machine at
STFC Hartree Centre as the computing architecture for the market place
(including related support costs). In the case of this machine hosting the
marketplace platform data store, the infrastructural costs for making data
FAIR will already be covered.

Each individual project partner will be responsible for management of any data
they create and/or annotate with metadata.

The required resources for long-term preservation (beyond the end of the
project) have yet to be discussed, but may be along similar lines to those for
the project itself.  
  
<table>  
<tr>  
<th>

**4**

</th>  
<th>

**DATA SECURITY**

</th> </tr> </table>

As a long-term solution, data will be archived in the marketplace platform,
which will securely store, manage and curate the data, as well as preserve it
after project completion.

Data that is commercially sensitive for any project partner will not be made
openly available, and secure methods to transfer data to or from the platform
(e.g. secure FTP) will be used.  
  
<table>  
<tr>  
<th>

**5**

</th>  
<th>

**ETHICAL ASPECTS**

</th> </tr> </table>

No ethical issues are expected in sharing the data in general. In cases where
personal data may be involved in publications (i.e. publications based on
personalized surveys or questionnaires), the General Data Protection
Regulation (GDPR) (Regulation (EU) 2016/679) will be followed by the
consortium as described in the related deliverables D9.1 (POPD) and D9.2
(NEC).

_This project has received funding from the European Union’s Horizon 2020
research and innovation programme under grant agreement No 760907._

_This document and all information contained herein is the sole property of
the VIMMP Consortium. It may contain information subject to intellectual
property rights. No intellectual property rights are granted by the delivery
of this document or the disclosure of its content._

_Reproduction or circulation of this document to any third party is prohibited
without the consent of the author(s)._

_The statements made herein do not necessarily have the consent or agreement
of the VIMMP consortium and represent the opinion and findings of the
author(s)._

_All rights reserved._