A bridge between trust and control: Computational workflows meet automated battery cycling
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{
"revision": 4,
"id": "2100",
"created": "2024-02-28T14:06:40.976643+00:00",
"metadata": {
"doi": "10.24435/materialscloud:vx-ew",
"status": "published",
"title": "A bridge between trust and control: Computational workflows meet automated battery cycling",
"mcid": "2024.38",
"license_addendum": "",
"_files": [
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"owner": 1184,
"_oai": {
"id": "oai:materialscloud.org:2100"
},
"keywords": [
"Robot",
"Battery",
"Cycling",
"Workflow",
"MARVEL",
"BIG-MAP",
"Aurora",
"PREMISE"
],
"conceptrecid": "1960",
"is_last": true,
"references": [
{
"type": "Journal reference",
"doi": "10.1039/D3TA06889G",
"url": "https://pubs.rsc.org/en/content/articlelanding/2024/ta/d3ta06889g",
"comment": "Publication where the data is discussed",
"citation": "P. Kraus, E. Bainglass, F. F. Ramirez, E. Svaluto-Ferro, L. Ercole, B. Kunz, S. P. Huber, N. Plainpan, N. Marzari, C. Battaglia, G. Pizzi, J. Mater. Chem. A 12, 10773-10783 (2024)"
}
],
"publication_date": "Feb 29, 2024, 10:55:24",
"license": "Creative Commons Attribution 4.0 International",
"id": "2100",
"description": "Compliance with good research data management practices means trust in the integrity of the data, and it is achievable by a 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.",
"version": 2,
"contributors": [
{
"email": "peter.kraus@ceramics.tu-berlin.de",
"affiliations": [
"Materials for Energy Conversion, Empa, \u00dcberlandstr. 129, 8600 D\u00fcbendorf,\nSwitzerland",
"Technische Universit\u00e4t Berlin, Centre for Advanced Ceramic Materials, Hardenbergstr. 40, 10623 Berlin, Germany"
],
"familyname": "Kraus",
"givennames": "Peter"
},
{
"email": "edan.bainglass@psi.ch",
"affiliations": [
"Laboratory for Materials Simulations (LMS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Paul Scherrer Institute, 5232 Villigen, Switzerland"
],
"familyname": "Bainglass",
"givennames": "Edan"
},
{
"email": "ramirezfranciscof@gmail.com",
"affiliations": [
"Theory and Simulations of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
],
"familyname": "Ramirez",
"givennames": "Francisco F."
},
{
"email": "enea.svaluto@empa.ch",
"affiliations": [
"Materials for Energy Conversion, Empa, \u00dcberlandstr. 129, 8600 D\u00fcbendorf,\nSwitzerland"
],
"familyname": "Svaluto-Ferro",
"givennames": "Enea"
},
{
"email": "loris.ercole@gmail.com",
"affiliations": [
"Theory and Simulations of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
],
"familyname": "Ercole",
"givennames": "Loris"
},
{
"email": "benjamin.kunz@empa.ch",
"affiliations": [
"Materials for Energy Conversion, Empa, \u00dcberlandstr. 129, 8600 D\u00fcbendorf,\nSwitzerland"
],
"familyname": "Kunz",
"givennames": "Benjamin"
},
{
"email": "mail@sphuber.net",
"affiliations": [
"Theory and Simulations of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
],
"familyname": "Huber",
"givennames": "Sebastiaan P."
},
{
"email": "nukorn.plainpan@empa.ch",
"affiliations": [
"Materials for Energy Conversion, Empa, \u00dcberlandstr. 129, 8600 D\u00fcbendorf,\nSwitzerland"
],
"familyname": "Plainpan",
"givennames": "Nukorn"
},
{
"email": "nicola.marzari@epfl.ch",
"affiliations": [
"Laboratory for Materials Simulations (LMS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Paul Scherrer Institute, 5232 Villigen, Switzerland",
"Theory and Simulations of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
],
"familyname": "Marzari",
"givennames": "Nicola"
},
{
"email": "corsin.battaglia@empa.ch",
"affiliations": [
"Materials for Energy Conversion, Empa, \u00dcberlandstr. 129, 8600 D\u00fcbendorf,\nSwitzerland",
"ETH Zurich, Department of Information Technology and Electrical Engineering,\nGloriastrasse 35, 8092 Zurich",
"Institute of Materials (IMX), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015\nLausanne, Switzerland"
],
"familyname": "Battaglia",
"givennames": "Corsin"
},
{
"email": "giovanni.pizzi@psi.ch",
"affiliations": [
"Laboratory for Materials Simulations (LMS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Paul Scherrer Institute, 5232 Villigen, Switzerland",
"Theory and Simulations of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
],
"familyname": "Pizzi",
"givennames": "Giovanni"
}
],
"edited_by": 1184
},
"updated": "2024-05-20T14:18:45.687119+00:00"
}