.. _tutorial_gapmd:

GapMD
==========================================

GapMD is an efficient way to explore the region near the conical intersections, see for details:

- Mikołaj Martyka, Lina Zhang, Fuchun Ge, Yi-Fan Hou, Joanna Jankowska, Mario Barbatti, Pavlo O. Dral. Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning. **2024**. Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-dtc1w.

:download:`Zip with tutorial materials <tutorial_files/tutorial_namd/gapmd_tutorial.zip>` including Jupyter notebook:

.. raw:: html
   :file: tutorial_files/tutorial_namd/gapmd.html