Accurate Neural Network Potential on PyTorch

Tensorflow + Molecules = TensorMol

ANI-1 neural net potential with python interface (ASE)

Tool to build force field input files for molecular simulation

A package for atom-typing as well as applying and disseminating forcefields

A physical property evaluation toolkit from the Open Forcefield Consortium.

Differentiable molecular simulation of proteins with a coarse-grained potential

Fragment molecules for quantum mechanics torsion scans

A repository for tutorials and FAQ's about LigParGen

A python code to calculate the Brownian motion of colloidal particles in a time varying force field.

Computational Chemistry Data Management Library for Machine Learning Force Field Development

Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.

A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)

Polarisable force field for ionic liquids

A template repo for disseminating force fields with foyer

Python repository for generating molecular potential files for LAMMPS.

An interactive physics sandbox built with Pygame, featuring realistic ball physics with gravity, collision, and special effects.

scripts to interface TorchANI to Gaussian package

Analytical Hessian Fitting schemes for parameterization.

The simulated annealing algorithm that minimizes a cost function, which indicates the degree of matching between the force field (FF) and density-functional theory (DFT).