force-field
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
Differentiable molecular simulation of proteins with a coarse-grained potential
Native JAX/Equinox partial-charge inference, ported from espaloma_charge to avoid PyTorch + DGL at runtime
Python repository for generating molecular potential files for LAMMPS.
Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
Tensorflow + Molecules = TensorMol
