n2p2 - A neural network potential package

This repository provides ready-to-use software for high-dimensional neural network potentials in computational physics and chemistry.

Documentation

This package uses automatic documentation generation via Sphinx, Breathe and doxygen. An online version of the documentation which is automatically updated with the master branch of the repository can be found here.

LAMMPS Q-HDNNP Charges

The pair_style hdnnp interface now forwards per-atom charges predicted by Q-HDNNP models directly into LAMMPS. Ensure atom_style charge (or a derived style) is active so the q attribute is allocated, then inspect the values via standard tooling, for example:

• compute myCharge all property/atom q
• dump 1 all custom 1 charges.dump id type q
• thermo_style custom step pe etotal (for checking energy consistency)

The charges are updated every time pair_hdnnp invokes the network evaluation, which allows downstream polarization or post-processing workflows to consume self-consistent NN charge predictions without any additional coupling code.

Authors

See AUTHORS.rst for a list of contributions.

License

This software is licensed under the GNU General Public License version 3 or any later version (GPL-3.0-or-later).