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An automated framework for exploring and learning potential-energy surfaces.

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Title: An automated framework for exploring and learning potential-energy surfaces.
Authors: Liu Y; Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford, UK., Morrow JD; Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford, UK., Ertural C; Materials Chemistry Department, Federal Institute for Materials Research and Testing (BAM), Berlin, Germany., Fragapane NL; Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford, UK., Gardner JLA; Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford, UK., Naik AA; Materials Chemistry Department, Federal Institute for Materials Research and Testing (BAM), Berlin, Germany.; Institute of Condensed Matter Theory and Solid-State Optics, Friedrich Schiller University Jena, Jena, Germany., Zhou Y; Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford, UK., George J; Materials Chemistry Department, Federal Institute for Materials Research and Testing (BAM), Berlin, Germany. janine.george@bam.de.; Institute of Condensed Matter Theory and Solid-State Optics, Friedrich Schiller University Jena, Jena, Germany. janine.george@bam.de., Deringer VL; Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford, UK. volker.deringer@chem.ox.ac.uk.
Source: Nature communications [Nat Commun] 2025 Aug 18; Vol. 16 (1), pp. 7666. Date of Electronic Publication: 2025 Aug 18.
Publication Type: Journal Article
Journal Info: Publisher: Nature Pub. Group Country of Publication: England NLM ID: 101528555 Publication Model: Electronic Cited Medium: Internet ISSN: 2041-1723 (Electronic) Linking ISSN: 20411723 NLM ISO Abbreviation: Nat Commun Subsets: MEDLINE; PubMed not MEDLINE
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  Data: <searchLink fieldCode="AU" term="%22Liu+Y%22">Liu Y</searchLink>; Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford, UK.<br /><searchLink fieldCode="AU" term="%22Morrow+JD%22">Morrow JD</searchLink>; Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford, UK.<br /><searchLink fieldCode="AU" term="%22Ertural+C%22">Ertural C</searchLink>; Materials Chemistry Department, Federal Institute for Materials Research and Testing (BAM), Berlin, Germany.<br /><searchLink fieldCode="AU" term="%22Fragapane+NL%22">Fragapane NL</searchLink>; Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford, UK.<br /><searchLink fieldCode="AU" term="%22Gardner+JLA%22">Gardner JLA</searchLink>; Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford, UK.<br /><searchLink fieldCode="AU" term="%22Naik+AA%22">Naik AA</searchLink>; Materials Chemistry Department, Federal Institute for Materials Research and Testing (BAM), Berlin, Germany.; Institute of Condensed Matter Theory and Solid-State Optics, Friedrich Schiller University Jena, Jena, Germany.<br /><searchLink fieldCode="AU" term="%22Zhou+Y%22">Zhou Y</searchLink>; Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford, UK.<br /><searchLink fieldCode="AU" term="%22George+J%22">George J</searchLink>; Materials Chemistry Department, Federal Institute for Materials Research and Testing (BAM), Berlin, Germany. janine.george@bam.de.; Institute of Condensed Matter Theory and Solid-State Optics, Friedrich Schiller University Jena, Jena, Germany. janine.george@bam.de.<br /><searchLink fieldCode="AU" term="%22Deringer+VL%22">Deringer VL</searchLink>; Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford, UK. volker.deringer@chem.ox.ac.uk.
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              Text: 2025 Aug 18
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