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| 001 | 623254 | ||
| 005 | 20250915213036.0 | ||
| 024 | 7 | _ | |a arXiv:2502.15750 |2 arXiv |
| 024 | 7 | _ | |a 10.3204/PUBDB-2025-00679 |2 datacite_doi |
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| 041 | _ | _ | |a English |
| 088 | _ | _ | |a arXiv:2502.15750 |2 arXiv |
| 100 | 1 | _ | |a Vogt, Emil |0 P:(DE-H253)PIP1107752 |b 0 |
| 245 | _ | _ | |a Transferability and interpretability of vibrational normalizing-flow coordinates |
| 260 | _ | _ | |c 2025 |
| 336 | 7 | _ | |a Preprint |b preprint |m preprint |0 PUB:(DE-HGF)25 |s 1757936971_600286 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a WORKING_PAPER |2 ORCID |
| 336 | 7 | _ | |a Electronic Article |0 28 |2 EndNote |
| 336 | 7 | _ | |a preprint |2 DRIVER |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
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| 500 | _ | _ | |a Permission to submission for arXiv |
| 520 | _ | _ | |a The 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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| 536 | _ | _ | |a HIDSS-0002 - DASHH: Data Science in Hamburg - Helmholtz Graduate School for the Structure of Matter (2019_IVF-HIDSS-0002) |0 G:(DE-HGF)2019_IVF-HIDSS-0002 |c 2019_IVF-HIDSS-0002 |x 1 |
| 536 | _ | _ | |a DFG project G:(GEPRIS)194651731 - EXC 1074: Hamburger Zentrum für ultraschnelle Beobachtung (CUI): Struktur, Dynamik und Kontrolle von Materie auf atomarer Skala (194651731) |0 G:(GEPRIS)194651731 |c 194651731 |x 2 |
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| 536 | _ | _ | |a Quantum-mechanical modeling of the dissociation of hydrogen bonds (101155136) |0 G:(EU-Grant)101155136 |c 101155136 |f HORIZON-MSCA-2023-PF-01-01 |x 4 |
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| 700 | 1 | _ | |a Fernandez Corral, Alvaro |0 P:(DE-H253)PIP1102179 |b 1 |
| 700 | 1 | _ | |a Saleh, Yahya |0 P:(DE-H253)PIP1084497 |b 2 |
| 700 | 1 | _ | |a Yachmenev, Andrey |0 P:(DE-H253)PIP1031546 |b 3 |e Corresponding author |
| 856 | 4 | _ | |u https://doi.org/10.48550/arXiv.2502.15750 |
| 856 | 4 | _ | |u https://bib-pubdb1.desy.de/record/623254/files/Internal_review.pdf |
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