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{
"metadata": {
"edited_by": 576,
"owner": 1184,
"_oai": {
"id": "oai:materialscloud.org:1961"
},
"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.",
"mcid": "2023.168",
"id": "1961",
"license": "Creative Commons Attribution 4.0 International",
"license_addendum": "",
"references": [
{
"citation": "Peter Kraus, Edan Bainglass, Francisco F. Ramirez, Enea Svaluto-Ferro, Loris Ercole, Benjamin Kunz, Sebastiaan P. Huber, Nukorn Plainpan, Nicola Marzari, Corsin Battaglia, Giovanni Pizzi, submitted (2023)",
"type": "Preprint",
"url": "https://chemrxiv.org/engage/chemrxiv/article-details/6549ec72c573f893f1fb3626",
"comment": "Preprint where the data is discussed",
"doi": "10.26434/chemrxiv-2023-4vs5w"
}
],
"doi": "10.24435/materialscloud:qh-gt",
"keywords": [
"Robot",
"Battery",
"Cycling",
"Workflow",
"MARVEL",
"BIG-MAP",
"Aurora",
"PREMISE"
],
"contributors": [
{
"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",
"email": "peter.kraus@ceramics.tu-berlin.de",
"givennames": "Peter"
},
{
"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",
"email": "edan.bainglass@psi.ch",
"givennames": "Edan"
},
{
"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",
"email": "ramirezfranciscof@gmail.com",
"givennames": "Francisco F."
},
{
"affiliations": [
"Materials for Energy Conversion, Empa, \u00dcberlandstr. 129, 8600 D\u00fcbendorf,\nSwitzerland"
],
"familyname": "Svaluto-Ferro",
"email": "enea.svaluto@empa.ch",
"givennames": "Enea"
},
{
"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",
"email": "loris.ercole@gmail.com",
"givennames": "Loris"
},
{
"affiliations": [
"Materials for Energy Conversion, Empa, \u00dcberlandstr. 129, 8600 D\u00fcbendorf,\nSwitzerland"
],
"familyname": "Kunz",
"email": "benjamin.kunz@empa.ch",
"givennames": "Benjamin"
},
{
"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",
"email": "mail@sphuber.net",
"givennames": "Sebastiaan P."
},
{
"affiliations": [
"Materials for Energy Conversion, Empa, \u00dcberlandstr. 129, 8600 D\u00fcbendorf,\nSwitzerland"
],
"familyname": "Plainpan",
"email": "nukorn.plainpan@empa.ch",
"givennames": "Nukorn"
},
{
"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",
"email": "nicola.marzari@epfl.ch",
"givennames": "Nicola"
},
{
"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",
"email": "corsin.battaglia@empa.ch",
"givennames": "Corsin"
},
{
"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",
"email": "giovanni.pizzi@psi.ch",
"givennames": "Giovanni"
}
],
"conceptrecid": "1960",
"version": 1,
"publication_date": "Nov 09, 2023, 12:08:52",
"is_last": false,
"status": "published",
"_files": [
{
"size": 64643810,
"checksum": "md5:d320ab6a0f98f531dd71178ff2df86e8",
"description": "An exported AiiDA archive of the sample batch submitted through the app",
"key": "aurora.aiida"
},
{
"size": 85861316,
"checksum": "md5:5f0a30bfc2bf415daea3f11488e09eae",
"description": "An exported AiiDA archive of experiment provenance generated from raw results data produced by EC-lab",
"key": "eclab.aiida"
},
{
"size": 5670,
"checksum": "md5:3c31da4e4e9d7b2f584addc9d9ee2f20",
"description": "The robot output for the batch submitted through the app",
"key": "aurora_robot_output.csv"
},
{
"size": 5569,
"checksum": "md5:d79f1a191cf4c41faded260f5457869a",
"description": "The robot output for the batch submitted through EC-lab",
"key": "eclab_robot_output.csv"
},
{
"size": 341971124,
"checksum": "md5:1e7b5705100febd1478bf1bb78df845a",
"description": "A zipped archive of raw .mpr files produced by EC-lab",
"key": "eclab_mpr.zip"
},
{
"size": 427978008,
"checksum": "md5:f85e1de96d0633a88fd4bf909ddd915c",
"description": "A zipped archive of the raw .mpr files converted into .json files by the tools used in tomato",
"key": "eclab_json.zip"
},
{
"size": 4431,
"checksum": "md5:3b76a858a06f09cdbfd6fc0ded71fa16",
"description": "Description of uploaded files, including instructions on how to explore the provided archives",
"key": "README.md"
}
],
"title": "A bridge between trust and control: Computational workflows meet automated battery cycling"
},
"id": "1961",
"updated": "2024-02-29T09:55:24.175719+00:00",
"created": "2023-11-06T19:30:40.368984+00:00",
"revision": 11
}