Accurate Neural Network Potential on PyTorch
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Updated
Jul 19, 2024 - Python
Accurate Neural Network Potential on PyTorch
A package for atom-typing as well as applying and disseminating forcefields
Tensorflow + Molecules = TensorMol
Tool to build force field input files for molecular simulation
ANI-1 neural net potential with python interface (ASE)
A physical property evaluation toolkit from the Open Forcefield Consortium.
A repository for tutorials and FAQ's about LigParGen
Polarisable force field for ionic liquids
Fragment molecules for quantum mechanics torsion scans
A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)
Computational Chemistry Data Management Library for Machine Learning Force Field Development
A template repo for disseminating force fields with foyer
Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
Python repository for generating molecular potential files for LAMMPS.
Differentiable molecular simulation of proteins with a coarse-grained potential
A python code to calculate the Brownian motion of colloidal particles in a time varying force field.
scripts to interface TorchANI to Gaussian package
Analytical Hessian Fitting schemes for parameterization.
A portfolio of the work done during COMP 260 during S17 at Wesleyan University
Calculating Force in FermiNet
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