Data and software: Heat flux for semi-local machine-learning potentials [* Cross-Reference *]

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Langer, Marcel F.; Knoop, Florian; Carbogno, Christian; Scheffler, Matthias; Rupp, Matthias, 2023, "Data and software: Heat flux for semi-local machine-learning potentials [* Cross-Reference *]", https://lore.list.lu/citation?persistentId=perma:LIST.0GKHNT, LIST Open Repository, V1

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Description	This repository contains data, code, and related artefacts supporting the following publication: "Heat flux for semi-local machine-learning potentials" by Marcel F. Langer, Florian Knoop, Christian Carbogno, Matthias Scheffler, and Matthias Rupp arXiv: TBD doi: TBD More details can be found in the main README.md file, and the README.md files in the subfolders. For any further questions, feel free to contact mail@marcel.science, @marceldotsci on Twitter, or @marcel@sigmoid.social. (2023-03-25) *This entry has been automatically imported via Datacite by LIST harvest scripts. Please refer to https://doi.org/10.5281/zenodo.7767431 for the original and latest version of the dataset and data downloads* (2025-09-03)
Subject	Physics
Keyword	machine learning, thermal transport
License/Data Use Agreement	CC BY 4.0


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Citation Metadata

Persistent Identifier	perma:LIST.0GKHNT
Publication Date	2025-09-26
Title	Data and software: Heat flux for semi-local machine-learning potentials [* Cross-Reference *]
Other Identifier	DataCite: https://doi.org/10.5281/zenodo.7767431
Author	Langer, Marcel F. (Machine Learning Group, Technische Universität Berlin) - ORCID: https://orcid.org/0000-0002-1270-3016 Knoop, Florian (Theoretical Physics Division, Linköping University) Carbogno, Christian (NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft and IRIS Adlershof of the Humboldt Universität zu Berlin) Scheffler, Matthias (NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft and IRIS Adlershof of the Humboldt Universität zu Berlin) Rupp, Matthias (Materials Research and Technology Department, Luxembourg Institute of Science and Technology)
Point of Contact	Use email button above to contact. LIST QDKM (LIST)
Description	This repository contains data, code, and related artefacts supporting the following publication: "Heat flux for semi-local machine-learning potentials" by Marcel F. Langer, Florian Knoop, Christian Carbogno, Matthias Scheffler, and Matthias Rupp arXiv: TBD doi: TBD More details can be found in the main README.md file, and the README.md files in the subfolders. For any further questions, feel free to contact mail@marcel.science, @marceldotsci on Twitter, or @marcel@sigmoid.social. (2023-03-25) *This entry has been automatically imported via Datacite by LIST harvest scripts. Please refer to https://doi.org/10.5281/zenodo.7767431 for the original and latest version of the dataset and data downloads* (2025-09-03)
Subject	Physics
Keyword	machine learning thermal transport
Related Publication	References: (Documents) 10.17172/nomad/2023.03.24-2 https://doi.org/10.17172/nomad/2023.03.24-2 References: (HasVersion) 10.5281/zenodo.7767432 https://doi.org/10.5281/zenodo.7767432
Funding Information	European Commission: 740233 ("Big-Data Analytics for the Thermal and Electrical Conductivity of Materials from First Principles")
Deposit Date	2023-03-25
Data Type	Dataset

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