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Neural Network for learning potential energy surface for molecular dynamics.

Project description

Documentation Status


Neural network class for molecular dynamics to predict potential energy, gradients and non-adiabatic couplings (NACs).

Table of Contents


This repo is currently under construction. The original version used as the PyRAI2MD interface is v1.0.0.


Clone repository and install for example with editable mode:

pip install -e ./pyNNsMD

or latest release via Python Package Index.

pip install pyNNsMD


Auto-documentation generated at


A set of examples can be found in examples, that demonstrate usage and typical tasks for projects.




If you want to cite this repository or the PyRAI2MD code, please refer to our publication at:

    author ="Li, Jingbai and Reiser, Patrick and Boswell, Benjamin R. and Eberhard, André and Burns, Noah Z. and Friederich, Pascal and Lopez, Steven A.",
    title  ="Automatic discovery of photoisomerization mechanisms with nanosecond machine learning photodynamics simulations",
    journal  ="Chem. Sci.",
    year  ="2021",
    pages  ="-",
    publisher  ="The Royal Society of Chemistry",
    doi  ="10.1039/D0SC05610C",
    url  =""


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Files for pyNNsMD, version 1.0.2
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Filename, size pyNNsMD-1.0.2-py3-none-any.whl (70.0 kB) File type Wheel Python version py3 Upload date Hashes View
Filename, size pyNNsMD-1.0.2.tar.gz (38.1 kB) File type Source Python version None Upload date Hashes View

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