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research article

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

Kraus, Peter
•
Bainglass, Edan
•
Ramirez, Francisco Fernando  
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April 3, 2024
Journal of Materials Chemistry A

Compliance with good research data management practices means trust in the integrity of the data, and it is achievable by full control of the data gathering process. In this work, we demonstrate tooling which bridges these two aspects, and illustrate its use in a case study of automated battery cycling. We successfully interface off-the-shelf battery cycling hardware with the computational workflow management software AiiDA, allowing us to control experiments, while ensuring trust in the data by tracking its provenance. We design user interfaces compatible with this tooling, which span the inventory, experiment design, and result analysis stages. Other features, including monitoring of workflows and import of externally generated and legacy data are also implemented. Finally, the full software stack required for this work is made available in a set of open-source packages.

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Type
research article
DOI
10.1039/d3ta06889g
Web of Science ID

WOS:001199481300001

Author(s)
Kraus, Peter
Bainglass, Edan
Ramirez, Francisco Fernando  
Svaluto-Ferro, Enea
Ercole, Loris  
Kunz, Benjamin
Huber, Sebastiaan Philippe  
Plainpan, Nukorn
Marzari, Nicola  
Battaglia, Corsin  
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Date Issued

2024-04-03

Publisher

Royal Society of Chemistry

Published in
Journal of Materials Chemistry A
Subjects

Physical Sciences

•

Technology

•

Database

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
FunderGrant Number

European Union

957189

NCCR MARVEL (a National Centre of Competence in Research - Swiss National Science Foundation)

205602

Open Research Data Program of the ETH Board (project "PREMISE": Open and Reproducible Materials Science Research)

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Available on Infoscience
April 17, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/207386
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