Introduction

NNP is a python package that provide common tools used wo work with neural network potentials with PyTorch. Currently it includes tools to deal with periodic boundary condition, rotation in 3D space, analytical hessian, vibrational analysis, and molecular dynamics.

To install NNP, just do

pip install nnp

TODO:

• [x] so3
• [x] test so3
• [x] vib
• [ ] test vib
• [ ] pbc
• [ ] test pbc
• [ ] md
• [x] test md: autograd
• [ ] test md: stress