Accurate Neural Network Potential on PyTorch
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Updated
Jul 19, 2024 - Python
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.
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
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).
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