Fulvene-ML-FSSH

Paper:

• Jakub Martinka, Lina Zhang, Yi-Fan Hou, Mikołaj Martyka, Jiří Pittner*, Mario Barbatti*, and Pavlo O. Dral*. A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors. The Journal of Physical Chemistry Letters 2025 16 (45), 11732-11744, DOI: 10.1021/acs.jpclett.5c02810.

Preprint on: https://doi.org/10.26434/chemrxiv-2025-wzkst.

Preprint on: https://arxiv.org/abs/2505.23344

Code and data

• This repository contains a Jupyter notebook with Supporting Information as well as data in .csv or .txt format.
• trainnacs.py contains code, which was used for phase correction of the data set.
• Training and test sets, as well as models, are saved on FigShare: https://doi.org/10.6084/m9.figshare.28877672
• Trajectories in H5MD format (exceeding 10 GB) can be provided upon request due to their size.