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.
Tensorflow + Molecules = TensorMol
ANI-1 neural net potential with python interface (ASE)
SO3krates and Universal Pairwise Force Field for Molecular Simulation
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
Computational Chemistry Data Management Library for Machine Learning Force Field Development
A python code to calculate the Brownian motion of colloidal particles in a time varying force field.
A package for deriving coarse-grain potentials using MultiState Iterative Boltzmann Inversion (MS-IBI)
Polarisable force field for ionic liquids
Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
A template repo for disseminating force fields with foyer
Python repository for generating molecular potential files for LAMMPS.
Force field conversion utility: Tinker, LAMMPS and Antechamber parameters to OpenMM XML
Collection of Quantum Mechanical Dataset Relevant for Biomolecules
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