Our Deliverables

The deliverables of the PREMISE project are distributes across five work packages (WPs). You can learn more about the specific goal and expected deliverables of each work package by clicking on its title below. We will add information and links to deliverables over time as we address them.

planned
in-progress
completed

Develop metadata standards for machine-actionable interoperability between electronic lab notebooks (ELNs)/lab information management systems (LIMSs) and workflow management systems (WFMSs), apply these standards to Materials Science ontologies, and demostrate full integration via a closed-loop ELN-WFMS workflow

Nukorn Plainpan, Fabio Lopes, Edan Bainglass, Caterina Barillari, Corsin Battaglia, Carlo Pignedoli, Giovanni Pizzi

A documentation of our gained experience in the development and usage of ontologies to facilitate interoperability in experimental-simulation materials science research.

Most recent version: March 2024

https://github.com/ord-premise/interoperability-guidelines

Fabio Lopes, Aliaksandr Yakutovich, Carlo Pignedoli

A demonstration of interoperability between openBIS and AiiDAlab following best-practices detailed in D1.1 and leveraging metadata schemas defined in D2.1.

https://www.youtube.com/watch?v=jss_eE_3YfI

Description coming soon.

Implement the standards and guidelines of WP 1 to simulation-assisted experiments, with particular focus to the broad fields of microscopy and spectroscopy, including automation of research data publishing to open repositories

Fabio Lopez, Carlo A. Pignedoli

The first version of a metadata schema mapping experiments and simulations of microscopy/spectroscopy of molecules on surfaces.

Most recent version: September 2024

https://github.com/ord-premise/metadata-spectroscopy

Description coming soon.

Implement the standards and guidelines of WP 1 to battery research, focusing on the development of a data schema for digital twins, and develop best practices for designing and implementing autonomous robotic materials science labs

Nukorn Plainpan, Corsin Battaglia

The first version of an ontologized metadata schema for digital twins in battery research, specifically coin-cell assembly and cycling studies.

Most recent version: March 2024

https://github.com/ord-premise/metadata-batteries

Edan Bainglass, Giovanni Pizzi

A documentation of our gained experience in designing user interfaces to interact with digital twins. We provide here a set of recommendations for designing such interfaces both in ELNs and WFMSs, covering storage, history tracking, analysis tools, and more, with an emphasis on user experience.

Most recent version: May 2024

https://github.com/ord-premise/digital-twins-interface-design

Description coming soon.

Design standard templates, visualizers, and modular interfaces for materials science, including common machine-actionable workflows to predict materials properties

Description coming soon.

Coordinate and manage project tasks and organise outreach via follow-up MADICES conferences and online presence

Edan Bainglass, Caterina Barillari

The second workshop in the MADICES series brought together RDM platform representatives and ontology experts to discuss how to best facilitate ORD interoperability. See link for further details.

https://madices.github.io/docs/2024/

Giovanni Pizzi, Edan Bainglass, Fabio Lopes, Carlo Pignedoli, Caterina Barillari, Mihai-Cosmin Danaila, Nukorn Plainpan, Corsin Battaglia

The first set of reports detailing the work carried out by PREMISE.

Edan Bainglass, Caterina Barillari

Merged with D5.1

https://madices.github.io/docs/2024/

Description coming soon.

WP 1 Enabling seamless integration of data from experimental and simulation workflows

D1.1 Metadata schema and documentation/white paper for interoperable experimental-simulation materials science Due: March 2024

D1.2 First demonstration of AiiDAlab-openBIS interoperability supporting newly defined metadata schemas and practices Due: May 2024

D1.3 Full interoperability of ELNs and WFMSs demonstrated for openBIS and AiiDAlab Due: September 2025

D1.4 General documentation and technical specifications of the metadata requirements for automated publishing of FAIR ORD into open repositories Due: March 2026

WP 2 1st use-case - open data from simulation-assisted experimental interpretation

D2.1 Common data/metadata format to store and access microscopy data from simulations and experiments in a single platform and visualize within the same GUI Due: September 2024

D2.2 Demonstration of full interoperability of an ELN-LIMS and a WFMS, leveraging D1.3, for microscopy experiments, with full provenance of microscopy simulations integrated back in the original ELN-LIMS, alongside the corresponding experimental data Due: September 2025

D2.3 Export functionality of the combined computational/experimental data for a microscopy research project to an ORD repository, decorated with corresponding metadata in standard formats Due: March 2026

WP 3 2nd use-case - open data from workflow-driven robotic experiments

D3.1 Data schema for a digital twin applicable in battery research Due: March 2024

D3.2 Design recommendations for user interfaces to interact with digital twins Due: March 2024

D3.3 Domain-specific language for battery assembly and testing, and its implementation in a hardware scheduler Due: March 2025

D3.4 Association of cell assembly and testing data via a digital twin, and an implementation for integrating battery-cell history containing both automated and manual data Due: March 2025

D3.5 Report containing recommendations for enabling automated experimentation, including design of digital twins, domain specific languages, integration of manual and automated experiments Due: March 2026

WP 4 Reproducible and accessible materials experiments and simulations

D4.1 Fully customized version for Materials Science for openBIS, bringing openBIS to the next level Due: March 2025

D4.2 Release technical specifications, in machine-actionable metadata formats, for common workflow interfaces Due: March 2025

D4.3 Release demonstrator implementation for selected AiiDA common workflows of use in WP2 Due: September 2025

D4.4 Release of documentation of the design of a GUI accessible to non-experts of simulations, and pilot implementation for at least one common workflow interface Due: March 2026

WP 5 Project management and outreach

D5.1 Yearly MADICES workshop, first year Due: March 2024

D5.2 First scientific and financial report Due: May 2024

D5.3 Yearly MADICES workshop, second year - merged with D5.1 Due: March 2025

D5.4 Final scientific and financial report Due: March 2026

D5.5 Yearly MADICES workshop, third year Due: March 2026

D5.6 Key white papers, scientific publications and documentation on the results of the whole project Due: March 2026