Computational Chemistry Data Management Library for Machine Learning Force Field Development
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Updated
May 28, 2024 - Python
Computational Chemistry Data Management Library for Machine Learning Force Field Development
A package for atom-typing as well as applying and disseminating forcefields
Semiempirical Extended Tight-Binding Program Package
A physical property evaluation toolkit from the Open Forcefield Consortium.
Python repository for generating molecular potential files for LAMMPS.
Polarisable force field for ionic liquids
Calculating Force in FermiNet
Fragment molecules for quantum mechanics torsion scans
Accurate Neural Network Potential on PyTorch
ANI-1 neural net potential with python interface (ASE)
Force field for ionic liquids
A python code to calculate the Brownian motion of colloidal particles in a time varying force field.
Tool to build force field input files for molecular simulation
A 3D interactive program for molecular dynamics
Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
In progress. The idea is to visually compare the stability of different numerical integration methods that could be used for GPU based field flows
The Biochemical Algorithms Library
ab Initio Neural Network Interatomic Engine
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