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Battery Interface Genome - Materials Acceleration Platform

Deliverables

Design of robotic system for organic synthesis completed

Full design of robotic system for organic synthesis completed

Proceedings from Early Stage Research Seminar

Submission of report with proceedings from the Early Stage Research Seminar

First stable release of battery interface ontology

First stable release of battery interface ontology

Report on ontology standards and development strategy

Reportpaper submitted on ontology standards and development strategy

State-of-the art experimental matrix, tier 1 experimental plan and workflow

Report on stateofthe art experimental matrix tier 1 experimental plan and workflow submitted

Design of workflow for a European experimental multimodal platform completed

Design of workflow for a European experimental multimodal platform completed

Design of robotic system for inorganic synthesis completed

Full design of robotic system for inorganic synthesis completed

Specification (flow chart) of hardware and software architecture

Report with specification flow chart of hardware and software architecture submitted

Proceeding from international workshop/conference

Submission of report with proceedings from the international workshopconference

Initial protocols for experimental spectra prediction

Release ofinitial protocols for calculational prediction of experimental spectra

Initial version of battery ontology

Initial version of battery ontology submitted

Identification of interphase descriptor dynamics for test system

Reportpaper on the identification of interphase descriptor dynamics for test system

Data Management Plan

A Data Management Plan will be prepared which complies with the Open Research Data Pilot ORDP Requirements and the specific data requirements in the project

Prototype of the BIG-MAP App-store

Prototype of the BIGMAP Appstore developed

BIG-MAP website

Launch of the httpwwwBIGMAPeu web site with information about the project

Active learning package/module demonstrated to work on pre-generated simulation or experimental data sets

Active learning packagemodule demonstrated to work on pregenerated simulation or experimental data sets

Searching for OpenAIRE data...

Publications

Implications of the BATTERY 2030+ AI-assisted toolkit on future low-TRL battery discoveries and chemistries

Author(s): Bhowmik, Berecibar, Casas-Cabanas, Csanyi, Dominko, Hermansson, Palacin, Stein, Vegge
Published in: Advanced Energy Materials, 2021, ISSN 1614-6840
Publisher: Wiley
DOI: 10.1002/aenm.202102698

High-Throughput Experimentation and Computational Freeway Lanes for Accelerated Battery Electrolyte and Interface Development Research

Author(s): Anass Benayad, Diddo Diddens, Andreas Heuer, Anand Narayanan Krishnamoorthy, Moumita Maiti, Frederic Le Cras, Maxime Legallais, Fuzhan Rahmanian, Yuyoung Shin, Helge Stein, Martin Winter, Christian Wölke, Peng Yan, Isidora Cekic-Laskovic
Published in: Advanced Energy Materials, 2021, ISSN 1614-6840
Publisher: Wiley
DOI: 10.1002/aenm.202102678

Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)

Author(s): Dirk Bakowies, O. Anatole von Lilienfeld
Published in: Journal of Chemical Theory and Computation, 17/8, 2021, Page(s) 4872-4890, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.1c00474

Ab Initio Machine Learning in Chemical Compound Space

Author(s): Bing Huang, O. Anatole von Lilienfeld
Published in: Chemical Reviews, 121/16, 2021, Page(s) 10001-10036, ISSN 0009-2665
Publisher: American Chemical Society
DOI: 10.1021/acs.chemrev.0c01303

Phase-field investigation of lithium electrodeposition under different applied overpotentials and operating temperatures

Author(s): Joonyeob Jeon; Gil Ho Yoon; Tejs Vegge; Jin Hyun Chang
Published in: ACS Appl. Mater. Interfaces, 2022, ISSN 1944-8244
Publisher: American Chemical Society
DOI: 10.1021/acsami.2c00900

Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions.

Author(s): Ardita Kilaj; Jia Wang; Patrik Straňák; Max Schwilk; Max Schwilk; Uxía Rivero; Lei Xu; O. Anatole von Lilienfeld; O. Anatole von Lilienfeld; Jochen Küpper; Stefan Willitsch
Published in: Nature Communications, 12, 2021, Page(s) 6047, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.3204/pubdb-2021-02598

Calibrated Uncertainty for Molecular Property Prediction using Ensembles of Message Passing Neural Networks

Author(s): Jonas Busk; Peter Bjørn Jørgensen; Arghya Bhowmik; Mikkel N. Schmidt; Ole Winther; Tejs Vegge
Published in: Machine Learning: Science and Technology, 3, 2022, Page(s) 015012, ISSN 2632-2153
Publisher: IOP
DOI: 10.1088/2632-2153/ac3eb3

Training sets based on uncertainty estimates in the cluster-expansion method

Author(s): David Kleiven; Jaakko Akola; Andrew A Peterson; Tejs Vegge; Jin Hyun Chang
Published in: JPhys Energy, 3, 2021, Page(s) 034012, ISSN 2515-7655
Publisher: IOPscience
DOI: 10.1088/2515-7655/abf9ef

Towards better and smarter batteries by combining AI with multisensory and self-healing approaches

Author(s): Tejs Vegge, Jean-Marie Tarascon and Kristina Edström
Published in: Adv. Energy Mater., 11, 2021, Page(s) 2100362, ISSN 1614-6840
Publisher: Wiley-VCH GmbH
DOI: 10.1002/aenm.202100362

Towards autonomous high-throughput multiscale modelling of battery interfaces

Author(s): Zeyu Deng; Vipin Kumar; Felix T. Bölle; Fernando Caro; Alejandro A. Franco; Ivano E. Castelli; Pieremanuele Canepa; Zhi Wei Seh
Published in: Energy & Environmental Science, 15, 2022, Page(s) 579-594, ISSN 1754-5706
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1ee02324a

Machine learning 3D-resolved prediction of electrolyte infiltration in battery porous electrodes

Author(s): Abbos Shodiev; Abbos Shodiev; Marc Duquesnoy; Marc Duquesnoy; Oier Arcelus; Oier Arcelus; Mehdi Chouchane; Mehdi Chouchane; Jianlin Li; Alejandro A. Franco
Published in: Journal of Power Sources, 511, 2021, Page(s) 230384, ISSN 0378-7753
Publisher: Elsevier BV
DOI: 10.1016/j.jpowsour.2021.230384

Data Management Plans: the Importance of Data Management in the BIG-MAP Project

Author(s): Ivano Eligio Castelli, Daniel J. Arismendi-Arrieta, Arghya Bhowmik, Isidora Cekic-Laskovic, Simon Clark, Robert Dominko, Eibar Flores, Jackson Flowers, Karina Ulvskov Frederiksen, Jesper Friis, Alexis Grimaud, Karin Vels Hansen, Laurence J. Hardwick, Kersti Hermansson, Lukas Königer, Hanne Lauritzen, Frédéric Le Cras, Hongjiao Li, Sandrine Lyonnard, Henning Lorrmann, Nicola Marzari, Leszek Nied
Published in: Batteries & Supercaps, 2021, ISSN 2566-6223
Publisher: Wiley-VCH on behalf of Chemistry Europe
DOI: 10.1002/batt.202100117

Modeling the Solid Electrolyte Interphase - Machine Learning as a Game Changer?

Author(s): Tejs Vegge, Arghya Bhowmik, Williams Agyei Appiah, Youssef Mabrouk, Andreas Heuer and Diddo Diddens
Published in: Advanced Materials Interfaces, 2022, ISSN 2196-7350
Publisher: Wiley
DOI: 10.1002/admi.202101734

Understanding Battery Interfaces by Combined Characterization and Simulation Approaches: Challenges and Perspectives

Author(s): Duncan Atkins; Elixabete Ayerbe; Anass Benayad; Federico G. Capone; Ennio Capria; Ivano E. Castelli; Isidora Cekic‐Laskovic; Raul Ciria; Lenart Dudy; Kristina Edström; Mark R. Johnson; Hongjiao Li; Juan Maria Garcia Lastra; Matheus Leal De Souza; Valentin Meunier; Mathieu Morcrette; Harald Reichert; Patrice Simon; Jean‐Pascal Rueff; Jonas Sottmann; Wolfgang Wenzel; Alexis Grimaud
Published in: Advanced Energy Materials, 2021, Page(s) 2102687, ISSN 1614-6840
Publisher: Wiley-VCH GmbH
DOI: 10.1002/aenm.202102687

Artificial Intelligence Applied to Battery Research: Hype or Reality?

Author(s): Teo Lombardo; Marc Duquesnoy; Hassna El-Bouysidy; Fabian Årén; Alfonso Gallo-Bueno; Peter Bjørn Jørgensen; Arghya Bhowmik; Arnaud Demortière; Elixabete Ayerbe; Francisco Alcaide; Marine Reynaud; Javier Carrasco; Alexis Grimaud; Chao Zhang; Tejs Vegge; Patrik Johansson; Alejandro A. Franco
Published in: Chemical Reviews, 2021, ISSN 0009-2665
Publisher: American Chemical Society
DOI: 10.1021/acs.chemrev.1c00108

The potential of scanning electrochemical probe microscopy and scanning droplet cells in battery research

Author(s): Sven Daboss, Fuzhan Rahmanian, Helge Stein, Christine Kranz
Published in: Electrochemical Science Advances, 2021, ISSN 2698-5977
Publisher: Wiley
DOI: 10.1002/elsa.202100122

Enabling Modular Autonomous Feedback-Loops in Materials Science through Hierarchical Experimental Laboratory Automation and Orchestration

Author(s): Fuzhan Rahmanian, Jackson Flowers, Dan Guevarra, Matthias Richter, John M. Gregoire, Helge S. Stein
Published in: Advanced Materials interfaces, 9, 2022, Page(s) 2101987, ISSN 2196-7350
Publisher: Wiley-VCH GmbH
DOI: 10.1002/admi.202101987

Structural design of pyrene-functionalized TEMPO-containing polymers for enhanced electrochemical storage performance

Author(s): Wenwen Xue; Hatice Mutlu; Hongjiao Li; Wolfgang Wenzel; Patrick Theato
Published in: Polymer Chemistry, 2021, ISSN 1759-9954
Publisher: Royal Society of Chemistry
DOI: 10.5445/ir/1000133563

Machine learning of free energies in chemical compound space using ensemble representations: Reaching experimental uncertainty for solvation

Author(s): Jan Weinreich, Nicholas J. Browning, O. Anatole von Lilienfeld
Published in: The Journal of Chemical Physics, 154/13, 2021, Page(s) 134113, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0041548

Elucidating an Atmospheric Brown Carbon Species-Toward Supplanting Chemical Intuition with Exhaustive Enumeration and Machine Learning

Author(s): Enrico Tapavicza; Guido Falk von Rudorff; David O. De Haan; Mario Contin; Christian George; Matthieu Riva; O. Anatole von Lilienfeld
Published in: Environmental Science & Technology, 2021, ISSN 0013-936X
Publisher: American Chemical Society
DOI: 10.1021/acs.est.1c00885

Towards a 3D-resolved model of Si/Graphite composite electrodes from manufacturing simulations

Author(s): Chaoyue Liu, Oier Arcelus, Teo Lombardo, Hassan Oularbi, Alejandro A. Franco
Published in: Journal of Power Sources, 512, 2021, Page(s) 230486, ISSN 0378-7753
Publisher: Elsevier BV
DOI: 10.1016/j.jpowsour.2021.230486

Virtual Computational Chemistry Teaching Laboratories—Hands-On at a Distance

Author(s): Rika Kobayashi, Theodorus P. M. Gouman, N. Ole Carstensen, Thomas M. Soini, Nicola Marzari, Iurii Timrov, Samuel Poncé, Edward B. Linscott, Christopher J. Sewell, Giovanni Pizzi, Francisco Ramirez, Marnik Bercx, Sebastiaan Huber, Carl Simon Adorf, and Leopold Talirz
Published in: J. Chem. Educ., 98, 2021, Page(s) 3163–3171, ISSN 0021-9584
Publisher: American Chemical Society
DOI: 10.1021/acs.jchemed.1c00655

PRISMA: A robust and intuitive tool for high-throughput processing of chemical spectra

Author(s): Eibar Flores; Nataliia Mozhzhukhina; Xinyu Li; Poul Norby; Aleksandar Matic; Tejs Vegge
Published in: Chemistry - Methods, 2022, Page(s) e202100094, ISSN 2628-9725
Publisher: Wiley-VCH GmbH
DOI: 10.1002/cmtd.202100094

Workflow Engineering in Materials Design within the BATTERY 2030 + Project

Author(s): Joerg Schaarschmidt; Jie Yuan; Timo Strunk; Ivan Kondov; Sebastiaan P. Huber; Giovanni Pizzi; Leonid Kahle; Felix T. Bölle; Ivano E. Castelli; Tejs Vegge; Felix Hanke; Tilmann Hickel; Jörg Neugebauer; Celso R. C. Rêgo; Wolfgang Wenzel
Published in: Advanced Energy Materials, 2021, Page(s) 2102638, ISSN 1614-6840
Publisher: Wiley-VCH GmbH
DOI: 10.1002/aenm.202102638

Accelerating Battery Characterization Using Neutron and Synchrotron Techniques: Toward a Multi-Modal and Multi-Scale Standardized Experimental Workflow

Author(s): Duncan Atkins; Ennio Capria; Kristina Edström; Theodosios Famprikis; Alexis Grimaud; Quentin Jacquet; Mark Johnson; Aleksandar Matic; Poul Norby; Harald Reichert; Jean‐Pascal Rueff; Claire Villevieille; Marnix Wagemaker; Sandrine Lyonnard
Published in: Advanced Energy Materials, 2021, Page(s) 2102694, ISSN 1614-6840
Publisher: Wiley-VCH GmbH
DOI: 10.1002/aenm.202102694

Rechargeable Batteries of the Future—The State of the Art from a BATTERY 2030+ Perspective

Author(s): Maximilian Fichtner; Kristina Edström; Elixabete Ayerbe; Maitane Berecibar; Arghya Bhowmik; Ivano E. Castelli; Simon Clark; Robert Dominko; Merve Erakca; Alejandro A. Franco; Alexis Grimaud; Birger Horstmann; Arnulf Latz; Henning Lorrmann; Marcel Meeus; Rekha Narayan; Frank Pammer; Janna Ruhland; Helge Stein; Tejs Vegge; Marcel Weil
Published in: Advanced Energy Materials, 2021, Page(s) 2102904, ISSN 1614-6840
Publisher: Wiley-VCH GmbH
DOI: 10.1002/aenm.202102904

Towards a unified description of battery data

Author(s): Simon Clark, Jesper Friis, Francesca Lønstad Bleken, Casper Andersen, Eibar Flores, Martin Uhrin, Simon Stier, Marek Marcinek, Anna Szczesna-Chrzan, Miran Gaberscek, Rosa Palacin
Published in: Advanced Energy Materials, 2021, Page(s) 2102702, ISSN 1614-6840
Publisher: Wiley
DOI: 10.1002/aenm.202102702

On-the-fly assessment of diffusion barriers of disordered transition metal oxyfluorides using local descriptors

Author(s): Jin Hyun Chang, Peter Bjørn Jørgensen, Simon Loftager, Arghya Bhowmik, Juan María García Lastra, Tejs Vegge
Published in: Electrochimica Acta, 388, 2021, Page(s) 138551, ISSN 0013-4686
Publisher: Pergamon Press Ltd.
DOI: 10.1016/j.electacta.2021.138551

Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space.

Author(s): Stefan Heinen; Stefan Heinen; Guido Falk von Rudorff; Guido Falk von Rudorff; O. Anatole von Lilienfeld; O. Anatole von Lilienfeld
Published in: Journal of Chemical Physics, 155, 2021, Page(s) 064105, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0059742

Machine learning based energy-free structure predictions of molecules (closed and open-shell), transition states, and solids

Author(s): Lemm, Dominik; von Rudorff, Guido Falk; von Lilienfeld, O. Anatole
Published in: Nature Communications, 2021, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-021-24525-7