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The Top 19 Molecular Dynamics Force Field Open Source Projects

Open source projects categorized as Molecular Dynamics Force Field
Categories > Force Field
Categories > Science > Molecular Dynamics
Nequip ⭐ 478
NequIP is a code for building E(3)-equivariant interatomic potentials
total releases 2most recent commit 4 months ago
Openff Toolkit ⭐ 286
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
dependent packages 10total releases 14most recent commit a month ago
Tensormol ⭐ 190
Tensorflow + Molecules = TensorMol
total releases 1most recent commit 6 years ago
Moltemplate ⭐ 186
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
total releases 119most recent commit a year ago
Allegro ⭐ 169
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
most recent commit a year ago
Fftool ⭐ 117
Tool to build force field input files for molecular simulation
most recent commit 3 months ago
Tinker ⭐ 112
Tinker: Software Tools for Molecular Design
most recent commit 6 months ago
Foyer ⭐ 105
A package for atom-typing as well as applying and disseminating forcefields
dependent packages 2total releases 13most recent commit 3 months ago
Uf3 ⭐ 51
UF3: a python library for generating ultra-fast interatomic potentials
total releases 2most recent commit 3 months ago
Tinker9 ⭐ 44
Tinker9: Next Generation of Tinker with GPU Support
most recent commit 6 months ago
Mlff ⭐ 42
Build neural networks for machine learning force fields with JAX
most recent commit 3 months ago
Clandp ⭐ 42
Force field for ionic liquids.
most recent commit 5 months ago
Atomistic Software ⭐ 14
Tracking citations of atomistic simulation engines
most recent commit 3 months ago
Msibi ⭐ 10
A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)
most recent commit 7 years ago
Clandpol ⭐ 7
Polarisable force field for ionic liquids
most recent commit 6 months ago
Cnt Gaff ⭐ 6
Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amber (GAFF) parameters to them.
most recent commit 4 years ago
Molecular_dynamics ⭐ 5
A 3D interactive program for molecular dynamics
most recent commit 8 months ago
Forcefield_template ⭐ 5
A template repo for disseminating force fields with foyer
most recent commit 7 years ago
Ezff ⭐ 5
Python-based library for easy force-field fitting
total releases 10most recent commit 5 months ago
The 2 Most Depended On Molecular Dynamics Force Field Open Source Projects
The 7 Latest Releases In Molecular Dynamics Force Field Open Source Projects
Ezff ⭐ 5
Python-based library for easy force-field fitting
total releases 10latest release November 20, 2023most recent commit 5 months ago
Uf3 ⭐ 51
UF3: a python library for generating ultra-fast interatomic potentials
total releases 2latest release October 27, 2023most recent commit 3 months ago
Foyer ⭐ 105
A package for atom-typing as well as applying and disseminating forcefields
dependent packages 2total releases 13latest release September 14, 2022most recent commit 3 months ago
Nequip ⭐ 478
NequIP is a code for building E(3)-equivariant interatomic potentials
total releases 2latest release June 21, 2022most recent commit 4 months ago
Tensormol ⭐ 190
Tensorflow + Molecules = TensorMol
total releases 1latest release November 08, 2017most recent commit 6 years ago
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