TurtleNNP is a lightweight implementation of neural network potentials aimed at ML/MM applications.
See the provided example, where a turtlennp.toml file is provided.
cd examples/diels_alder
python -m turtlennp.train
The software is based on the following paper:
Zhang, L., Han, J., Wang, H., Car, R., & E, W. (2018). Deep Potential Molecular Dynamics: A scalable model with the accuracy of quantum mechanics. Physical Review Letters, 120, 143001. DOI: 10.1103/PhysRevLett.120.143001 arXiv: 1707.09571 [physics.comp-ph]