Accurate Neural Network Potential on PyTorch
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Oct 29, 2024 - Python
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force-field
Here are 27 public repositories matching this topic...
Tensorflow + Molecules = TensorMol
machine-learning neural-network chemistry simulation tensorflow monte-carlo molecular-dynamics molecular-simulation force-field molecules meta-dynamics
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Feb 11, 2021 - Python
ANI-1 neural net potential with python interface (ASE)
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Mar 11, 2024 - Python
Tool to build force field input files for molecular simulation
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Feb 20, 2025 - Python
A package for atom-typing as well as applying and disseminating forcefields
python molecular-dynamics molecular-simulation force-field foyer atom-typing disseminating-forcefields
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Jun 24, 2025 - Python
SO3krates and Universal Pairwise Force Field for Molecular Simulation
deep-learning molecular-dynamics computational-chemistry quantum-chemistry force-field jax interatomic-potentials machine-learining
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Jun 13, 2025 - Python
Differentiable molecular simulation of proteins with a coarse-grained potential
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Apr 3, 2025 - Python
A physical property evaluation toolkit from the Open Forcefield Consortium.
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Jun 14, 2025 - Python
Fragment molecules for quantum mechanics torsion scans
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May 1, 2025 - Python
A repository for tutorials and FAQ's about LigParGen
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Aug 12, 2018 - Python
Computational Chemistry Data Management Library for Machine Learning Force Field Development
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Jun 24, 2025 - Python
A python code to calculate the Brownian motion of colloidal particles in a time varying force field.
simulation physics-engine force-field langevin microfluidics electrophoresis lab-on-a-chip langevin-equations langevin-dynamics trapping brownian-motion brownian-dynamics dielectrophoresis langevin-equation optical-trap colloidal-particle nano-particles
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Nov 16, 2024 - Python
Polarisable force field for ionic liquids
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Nov 8, 2024 - Python
Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
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Jun 24, 2021 - Python
A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)
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Jun 25, 2025 - Python
Python repository for generating molecular potential files for LAMMPS.
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Apr 23, 2024 - Python
A template repo for disseminating force fields with foyer
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Aug 11, 2017 - Python
Force field conversion utility: Tinker, LAMMPS and Antechamber parameters to OpenMM XML
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Feb 15, 2021 - Python
Analytical Hessian Fitting schemes for parameterization.
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May 10, 2018 - Python
scripts to interface TorchANI to Gaussian package
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Jun 11, 2021 - Python
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