TY  - EJOUR
AU  - Vogt, Emil
AU  - Fernandez Corral, Alvaro
AU  - Saleh, Yahya
AU  - Yachmenev, Andrey
TI  - Transferability and interpretability of vibrational normalizing-flow coordinates
IS  - arXiv:2502.15750
M1  - PUBDB-2025-00679
M1  - arXiv:2502.15750
PY  - 2025
N1  - Permission to submission for arXiv
AB  - 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.
LB  - PUB:(DE-HGF)25
DO  - DOI:10.3204/PUBDB-2025-00679
UR  - https://bib-pubdb1.desy.de/record/623254
ER  -