Our Outreach

Publications

• Parallel experiments in electrochemical CO₂ reduction enabled by standardized analytics

  A. Senocrate et al., Nat. Catal. 7, 742-752 (2024)

  This paper presents a comprehensive analytical system for electrochemical CO₂ reduction (eCO2R) that integrates commercial hardware and open-source software to accurately measure and analyze the performance of catalysts, electrodes, and electrolysers with high time resolution and data processing capabilities.
  

• Operando observation of (Bi)carbonate precipitation during electrochemical CO₂ reduction in strongly acidic electrolytes

  F. Bernasconi et al., ACS Catal. 14, 11, 8232-8237 (2024)

  This paper provides experimental evidence that high local pH near the catalyst can lead to these issues, suggesting that sufficiently large current densities are needed to maintain high selectivity in acidic environments.
  

• A bridge between trust and control: Computational workflows meet automated battery cycling

  P. Kraus et al., J. Mater. Chem. A, 18, 12, 10773-10783 (2024)

  This paper discusses the first-ever integration of a workflow manager system (AiiDA) with an autonomous battery assembly/cycling platform (Aurora).
  

• How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

  E. Bosoni et al., Nature Reviews Physics 6, 45-58 (2024)

  This paper provides an expert recommendation on how to verify the numerical correctness, or precision, of simulations performed at the DFT level. This paper both consistutes an important milestone for error estimation of simulations, and demonstrates the use of 11 different simulation codes interoperably, with the same input and outputs across them.
  

• Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

  M. L. Evans et al., Digital Discovery 3.8, 1509-1533 (2024)

  This paper discusses the recent advances of the OPTIMADE API, a REST API to provide access to crystal structure data from tens of different database online, both from simulations and from experiments, enabling interoperability of experimental and simulation data in the domain of material science.
  

• The Wannier-Functions Software Ecosystem for Materials Simulations

  A. Marrazzo et al., arXiv preprint arXiv:2312.10769 (2023)

  This review discusses the interoperability of softwares used to simulate materials properties leveraging Wannier functions, and formalizes the existence of an ecosystem of interoperable codes.
  

Presentations

• Automating battery workflows with AiiDA: Towards autonomous labs that are FAIR by design

  Giovanni Pizzi
  MRS Fall 2024
  Boston, Massachusets, USA (December 2024)

  Showcasing the AiiDA-Aurora integration work as a highlight of efforts towards FAIR, autonomous labs.

• Interoperability of experimental and computational workflows: microscopies, spectroscopies, and autonomous battery cycling

  Edan Bainglass
  Materials Science & Engineering 2024
  Darmstadt, Germany (September 2024)

  A talk on applications of the AiiDA workflow management system in automating experimental workflows.

• Automating experimental workflows with AiiDA: From battery cycling to thin-film growth

  Edan Bainglass
  Workshop on tips and tricks for the crystal growth of inorganic materials
  PSI, Switzerland (August 2024)

  A poster on the integration of the AiiDA workflow management system with experimental workflows.

• Towards seamless interoperability of open research data from experimental/simulation workflows

  Edan Bainglass
  Future Labs Live 2024
  Basel, Switzerland (June 2024)

  A presentation on the integration of the AiiDA workflow management system with experimental workflows and the PREMISE approach to managing open research data in experimental/simulation workflows. The talk was also given at the 2024 MARVEL Junior Seminar (EPFL).
  

• Towards an autonomous robotic battery materials research platform powered by automated workflow and ontologized FAIR data management

  Nukorn Plainpan
  Workshop on Emerging Battery Technologies
  Oslo, Norway (June 2024)

• PREMISE: Open and Reproducible Materials Science Research

  Giovanni Pizzi
  ETH Domain ORD programme - Establish project presentations
  Lausanne, Switzerland (June 2024)

  The two Establish projects funded by the ETH Domain ORD programme (PREMISE and OpenEM) presented a summary of the results of the respective projects from the first year, as well as an outlook to the next steps.

• Best practices and standardization efforts for CO2 electrolyzer platforms & equipment overview

  Alessandro Senocrate (SNF Ambizione group leader)
  NCCR Catalysis Annual Retreat
  Interlaken, Switzerland (June 2024)

• Towards autonomous robotic battery materials research and innovation - the Aurora platform

  Enea Svaluto-Ferro et al.
  Battery 2030+ Annual Conference 4
  Grenoble, France (May 2024)

  A poster describing the Aurora battery assembly and cycling platform at Empa and results from cycling experiment performed within the integrated AiiDA-Aurora system.

• Operando Electrochemical Liquid Cell STEM Investigation of the Growth and Evolution of the Mosaic Solid Electrolyte Interphase for Lithium-Ion Batteries

  Corsin Battaglia (invited)
  245th ECS Meeting
  San Francisco, California, USA (May 2024)

  The solid electrolyte interphase (SEI) in lithium-ion batteries forms during initial charge cycles at the anode-electrolyte interface, passivating it and enhancing battery life. Operando electrochemical liquid cell scanning transmission electron microscopy (ec-LC-STEM) reveals that SEI formation involves multiple steps, starting with the nucleation of inorganic nanoparticles and evolving into a mosaic structure with organic and inorganic components..

• Towards 4 V class solid-state lithium-metal batteries (Seminar)

  Corsin Battaglia (invited)
  Seminar
  University of Münster, Münster, Switzerland (April 2024)

  Application of the Aurora/AiiDA/openBIS platform to solid-state battery research.

• Innovating the batteries of the future

  Corsin Battaglia (invited)
  EPFL IMX Seminar
  Lausanne, Switzerland (April 2024)

  Overview of research activities at Empa's laboratory Materials for Energy Conversion including Aurora/Aiida/OpenBIS.
  The talk was also given at:
  - Schweizerische Verband für die Materialwissenschaft und Technologie, Tag der Werkstoffe (April 2024)
  - Upcell Alliance Webinar (January 2024)
  - ETH D-ITET Faculty Lunch (November 2023)
  - SATW/SWISSMEM Tag der Technik (September 2023)
  - Wirtschaftscluster Energie Region Winterthur Energie Lunch (June 2023)
  - Swiss Chemical Society, 1st Swiss Symposium on Materials Chemistry (June 2023)
  - BASF seminar (April 2023)
  

• Towards an autonomous robotic battery innovation platform

  Corsin Battaglia, Edan Bainglass
  BIG-MAP EUnified Battery Data Space workshop
  Grindelwald, Switzerland (February 2024)

  An overview and demonstration of the Aurora project.

• Driving Robotic Battery Experiment Workflows with AiiDA

  Edan Bainglass
  Seminar, Swiss Battery Days 2023
  Villigen, Switzerland (September 2023)

  A poster highlighting the integration of the AiiDA WFMS with the Aurora battery assembly and cycling platform at Empa.

• The Aurora project - towards an autonomous robotic battery innovation platform

  Enea Svaluto-Ferro
  Seminar, Swiss Battery Days 2023
  Villigen, Switzerland (September 2023)

  A poster describing the Aurora battery assembly and cycling platform at Empa and results from cycling experiment performed within the integrated AiiDA-Aurora system.

• More than open data: towards a FAIR data and simulation infrastructure with AiiDA and Materials Cloud

  Giovanni Pizzi (invited)
  Workshop, FAIR and Open Data in NFFA-Europe Pilot and Beyond
  Maier-Leibnitz Zentrum, Garching, Germany (September 2023)

  A presentation discussing how FAIR open research data can be obtained thanks to the PREMISE software tools, with specific focus on simulations but discussing also interoperability with experiments.

• Toward robust materials simulations with common workflow interfaces in AiiDA

  Giovanni Pizzi (invited)
  Conference, PASC23
  Davos, Switzerland (June 2023)

  A presentation of the work on designing a common API to perform simulations on materials, with over ten different codes. This is a crucial part to enable accessible simulations also for non-experts (e.g. triggered from an experimental ELN platform).

• Open-research data repositories and reproducible workflows

  Giovanni Pizzi (invited)
  Workshop, NCCR Network Ventures - Open Research Data events
  Basel, Switzerland (June 2023)

  A presentation and discussion of the requirements of ORD repositories, and how a tight integration with reproducible workflows can foster the creation and sharing of FAIR open research data.

Press releases

• Experiment ten times faster - fuels and chemicals from CO₂

  June 2024

  An Empa news article highlighting the parallel CO₂ electrolysis process developed at Empa.
  

• NCCR MARVEL Scientific highlight

  April 2024

  An NCCR MARVEL news article highlighting the novelty and impact of integrating the AiiDA WFMS with the Aurora autonomous battery assembly and cycling platform.
  

• Project acceptance

  November 2022

  Official news of the PREMISE project proposal approval and acceptance:
  - Swiss government press release
  - NCCR MARVEL news
  - PSI scientific highlights
  - AiiDA news
  

Conferences & workshops

• MADICES 2

  Organizers: E. Bainglass, C. Barillari, P. Kraus, M. L. Evans, K. M. Jablonka
  Berlin, Germany (April 22-25, 2024)

  The goal of the MADICES 2 workshop, sponsored and partly funded by the PREMISE project, is to build on the efforts of the 2022 MADICES workshop - to stimulate discussion among experts on ELNs, WFMSs, RDM interoperability, and ontologies; to understand the barriers to full RDM system interoperability; to propose and test solutions; and to demonstrate ORD transactions between RDM systems.