TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained by the Roitberg group.
A package for atom-typing as well as applying and disseminating forcefields
Python repository for generating molecular potential files for LAMMPS.
Differentiable molecular simulation of proteins with a coarse-grained potential
Genetic Algorithm Machine Learning
TensorFlow+Molecules = TensorMol
