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n2p2 - The neural network potential package

DOI Build Status Coverage License: GPL v3

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

Documentation

Online version

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

Build your own documentation

It is also possible to build your own documentation for offline reading. Install the above dependencies, change to the src directory and try to build the documentation:

cd src
make doc

If the build process succeeds you can browse through the documentation starting from the main page in:

doc/html/index.html

Authors

  • Andreas Singraber (University of Vienna)

License

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

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NeuralNetworkPotentialPackage

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  • C++ 70.8%
  • Jupyter Notebook 18.8%
  • Python 7.7%
  • Makefile 2.5%
  • Other 0.2%