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000623254 005__ 20250915213036.0
000623254 0247_ $$2arXiv$$aarXiv:2502.15750
000623254 0247_ $$2datacite_doi$$a10.3204/PUBDB-2025-00679
000623254 037__ $$aPUBDB-2025-00679
000623254 041__ $$aEnglish
000623254 088__ $$2arXiv$$aarXiv:2502.15750
000623254 1001_ $$0P:(DE-H253)PIP1107752$$aVogt, Emil$$b0
000623254 245__ $$aTransferability and interpretability of vibrational normalizing-flow coordinates
000623254 260__ $$c2025
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000623254 520__ $$aThe choice of vibrational coordinates is crucial for the accuracy, efficiency, and interpretability of molecular vibrational dynamics and spectra calculations. We explore the recently proposed normalizing-flow vibrational coordinates, which are learned molecule-specific coordinate transformations optimized for a given basis set. Much like how spherical coordinates naturally simplify the hydrogen atom by embedding physical insight into the coordinate system, normalizing-flow coordinates offload complexity from the basis functions into the coordinate transformation itself. This shift not only improves basis-set convergence, but also enhances interpretability of vibrational motions. We provide an analysis of the utility, interpretation and associated constraints of normalizing-flow vibrational coordinates. Moreover, we demonstrate that these coordinates can be generalized across different isotopologues, and even structurally related molecules, achieved with minimal fine-tuning of selected output parameters.
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000623254 536__ $$0G:(DE-HGF)2019_IVF-HIDSS-0002$$aHIDSS-0002 - DASHH: Data Science in Hamburg - Helmholtz Graduate School for the Structure of Matter (2019_IVF-HIDSS-0002)$$c2019_IVF-HIDSS-0002$$x1
000623254 536__ $$0G:(GEPRIS)194651731$$aDFG project G:(GEPRIS)194651731 - EXC 1074: Hamburger Zentrum für ultraschnelle Beobachtung (CUI): Struktur, Dynamik und Kontrolle von Materie auf atomarer Skala (194651731)$$c194651731$$x2
000623254 536__ $$0G:(GEPRIS)390715994$$aAIM, DFG project G:(GEPRIS)390715994 - EXC 2056: CUI: Advanced Imaging of Matter (390715994)$$c390715994$$x3
000623254 536__ $$0G:(EU-Grant)101155136$$aQuantum-mechanical modeling of the dissociation of hydrogen bonds (101155136)$$c101155136$$fHORIZON-MSCA-2023-PF-01-01$$x4
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000623254 7001_ $$0P:(DE-H253)PIP1102179$$aFernandez Corral, Alvaro$$b1
000623254 7001_ $$0P:(DE-H253)PIP1084497$$aSaleh, Yahya$$b2
000623254 7001_ $$0P:(DE-H253)PIP1031546$$aYachmenev, Andrey$$b3$$eCorresponding author
000623254 8564_ $$uhttps://doi.org/10.48550/arXiv.2502.15750
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000623254 9141_ $$y2025
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