WS1UC3

This page provides space for notes from workshop discussions of use case 3 during Day 2 of WS1.

Interactive elements

The discussions can also benefit from considering the EERAdata storyboard and/or slido comments. See WS1#Interactive_elements

Lessons learned during WS1 Day1

1. What is the take-home message for you?
2. What do you suggest doing tomorrow?
3. Have you seen today best practices from other communities outside of your use-case?

Notes from the morning session

The morning session is dedicated to database discussions with the aim to select 3-5 databases from below's list of databases for further examination. The first table of the WIKI page is filled out by noon.

• Participants: Tim Austin (JRC), Ihssen Holger (EERA), Theodoros Dimepoulos (AIT), Karl Berger (AIT), Manfred Paier (AIT), Constantin V. Beck (HVL), Mehran Ziaabadi (HVL), Karolina Jadeiko-Skubes (GIG), Francesco Buonocore (ENEA), MAssimo Celino (ENEA)

• Valeria suggests to have a look to Critical Raw MAterials CRM

• NOMAD is a very interesting DB but it is only about Computational MAterials Science, focussed on ab-initio calculations. However there is an interesting ongoing activities in FAIRification.

• We should select DB covering differet lenght scales (from microscopic to devices) and different applications (PV, others..).

• DBs should select allowing interoperability among them, for example a DB on crystallography could be used with another that provides band structures and related properties.

• The AIT group is working mainly in the field of PV, both from the point of view materials (low toxicity, usability, ...) and from the point of view of systems and module (engineering, efficiency, quality, ...)

• JRC is managing a large DB about structural materials. They pay a lot of attention to FAIR principle:
  • access: not all the information in the DB are open. This helped private company to provide and reuse data
  • interoperability: standardization procedures in collaboration with CEN.
  • Reusability: this is related to quality issue. Reviewers or commettees are involved in the definition of the quality level.

• Holger: he is working for a new project where data plays a fundamental role. It's about Materials Accelerated Platform (MAP). MAP has 4 sections: modeling, robotics, experimental characterizations, artificial intelligence. There are already some working in Europe and Canada, for example in the field of reductino of CO2. Other MAPs are about thermoelectricity, concrete and batteries (BIGMAP project in Germany).

• Among the DB

Draft list of databases

• Add bulleted list item or table entry

Name of database	Description	Reasoning of choice
NOMAD	Data coming from molecular modeling	It belongs to an HPC European Centre of Excellence
MATWEB	MatWeb is a searchable database of engineering materials.The database includes thermoplastic and thermoset polymers, metals and alloys, ceramics, wood, fibers, stone, lubricants, inorganic salts, and other engineering materials. The database includes more than 100000 material data sheets	Highly recognizable and popular database directly related to materials. Most data sheets of materials are provided by manufacturers / industry suppliers.
Urban Mine Platform	The ProSUM project developed the very first EU-wide and open-access Urban Mine Platform (UMP). This dedicated web portal is populated by a centralised database containing all readily available data on market inputs, stocks in use and hibernated, compositions and waste flows of electrical and electronic equipment (EEE), vehicles and batteries (BATT) for all EU 28 Member States plus Switzerland and Norway. The knowledge base is complemented with an extensive library of more than 800 source documents and databases. Platform provides the ability to view the metadata, methodologies, calculation steps and data constraints and limitations.	Full access to the required data and information. Easy search. A rich set of metadata.
MatDB	The European Commission JRC ODIN Portal hosts a number of scientific databases, one of which is MatDB, which is a database application designed to store mechanical test data coming from tests performed in accordance with mechanical testing standards. The metadata are organised into categories relevant to materials testing, so that there are main entities for source (i.e. provenance), material (i.e. production, heat treatment, microstructure, etc), specimen, test condition, documents and test result. The access management model supports both open access and restricted access. With a view to FAIR compliance, the database supports data citation (using the DataCite framework) and interoperability standards for test data (hosted at CEN).	MatDB supports various features aligned to the FAIR data principles, including data citation e.g. Ruiz, A (2018): Nanoindentation (single cycle) test data for Gr. 91 material at 23 °C and maximum indenter force of 1.00332 mN, version 1.0, European Commission JRC (for findability and access), interoperability standards for mechanical test data and quality assurance wokflows.
FactSage Browser Thermochemical Data
NIST X-ray Photoelectron Spectroscopy (XPS) Database
AFLOWLIB	AflowLIB (Automatic Flow LIB) is a software framework for high-throughput calculation of crystal structure properties of alloys, intermetallics and inorganic compounds.	It is a rich database.
OQMD	The Open Quantum Materials Database (OQMD) is a high-throughput database currently consisting of nearly 300,000 density functional theory (DFT) total energy calculations of compounds from the Inorganic Crystal Structure Database (ICSD) and decorations of commonly occurring crystal structures.	It is a rich database.
Database of refractive indices	Complex refractive index of inorganic and organic materials
Materials Project	Platform for materials containing data of inorganic compounds, molecules and nanoporous materials.
Organic Materials Database	The organic materials database is an open access electronic structure database for 3-dimensional organic crystals, developed and hosted at the Nordic Institute for Theoretical Physics – Nordita. It provides tools for search queries based on data-mining and machine learning techniques.
Crystallography Open Database	Open-access database of crystal structures of organic, inorganic and metal–organic compounds and minerals.	It is a widely used and rich database for structural information on materials.
Photovoltaic Geographical Information System (PVGIS)	JRC Ispra: Photovoltaic Geographical Information System (PVGIS) providing free and open access to: PV potential for different technologies and configurations of grid connected and stand alone systems. Solar radiation and temperature, as monthly averages or daily profiles. Full time series of hourly values of both solar radiation and PV performance. Typical Meteorological Year data for nine climatic variables. Maps, by country or region, of solar resource and PV potential ready to print. PVMAPS software includes all the estimation models used in PVGIS
EU COST Action Pearl PV (CA16235) Photovoltaic Geographical Information System (PVGIS)	Established to publish and upload data of monitored installed PV systems and to quantitatively evaluate the long-term performance and reliability of these PV systems in Europe and elsewhere

Name	Description	Link
Example	Example	Example
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Discussion on the choice of databases:

• Bulleted list item

Notes from the afternoon session

The afternoon session is dedicated to discussing metadata for the selected databases. The aim of the afternoon session is to fill out table 2 of the wiki page for the use case and to decide what to report back from the use case to the plenary session the next day (again, see the WIKI template for a suggested structure). Thus, at the end of the day, the WIKI page for the use case is complete.

• Bulleted list item

What to report back to the plenary on Day 3?

• Databases selected (names and short reasoning)
• Main insights from discussions
• Suggested next steps
• Other issues