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The Top 23 Force Field Open Source Projects

Open source projects categorized as Force Field
Categories > Force Field
Xtb ⭐ 501
Semiempirical Extended Tight-Binding Program Package
dependent packages 3total releases 8most recent commit 4 months ago
Nequip ⭐ 478
NequIP is a code for building E(3)-equivariant interatomic potentials
total releases 2most recent commit 5 months ago
Torchani ⭐ 411
Accurate Neural Network Potential on PyTorch
dependent packages 4total releases 21most recent commit 6 months agopypi torchani} Downloads
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 2 months 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
Chgnet ⭐ 163
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
dependent packages 5total releases 11most recent commit 4 months agopypi chgnet} Downloads
Ase_ani ⭐ 126
ANI-1 neural net potential with python interface (ASE)
most recent commit 4 years ago
Fftool ⭐ 117
Tool to build force field input files for molecular simulation
most recent commit 4 months ago
Tinker ⭐ 112
Tinker: Software Tools for Molecular Design
most recent commit 7 months ago
Foyer ⭐ 105
A package for atom-typing as well as applying and disseminating forcefields
dependent packages 2total releases 13most recent commit 4 months ago
Ball ⭐ 61
The Biochemical Algorithms Library
most recent commit 2 years ago
Openff Interchange ⭐ 57
A project (and object) for storing, manipulating, and converting molecular mechanics data.
dependent packages 2total releases 8most recent commit 4 months ago
Uf3 ⭐ 51
UF3: a python library for generating ultra-fast interatomic potentials
total releases 2most recent commit 4 months ago
Openff Evaluator ⭐ 47
A physical property evaluation toolkit from the Open Forcefield Consortium.
dependent packages 1total releases 6most recent commit 5 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 4 months ago
Clandp ⭐ 42
Force field for ionic liquids.
most recent commit 6 months ago
Openff Fragmenter ⭐ 42
Fragment molecules for quantum mechanics torsion scans
dependent packages 2total releases 4most recent commit 5 months ago
Pystokes ⭐ 39
PyStokes: phoresis and Stokesian hydrodynamics in Python
total releases 18most recent commit 6 months ago
Il ⭐ 37
Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
most recent commit a year ago
Cgdms ⭐ 36
Differentiable molecular simulation of proteins with a coarse-grained potential
total releases 4most recent commit 2 years ago
The 9 Most Depended On Force Field Open Source Projects
Chgnet ⭐ 163
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
dependent packages 5total releases 11latest release December 08, 2023most recent commit 4 months agopypi chgnet} Downloads
Torchani ⭐ 411
Accurate Neural Network Potential on PyTorch
dependent packages 4total releases 21latest release November 14, 2023most recent commit 6 months agopypi torchani} Downloads
Xtb ⭐ 501
Semiempirical Extended Tight-Binding Program Package
dependent packages 3total releases 8latest release May 15, 2022most recent commit 4 months ago
Openff Fragmenter ⭐ 42
Fragment molecules for quantum mechanics torsion scans
dependent packages 2total releases 4latest release September 02, 2022most recent commit 5 months ago
Openff Interchange ⭐ 57
A project (and object) for storing, manipulating, and converting molecular mechanics data.
dependent packages 2total releases 8latest release September 02, 2022most recent commit 4 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 4 months ago
Openff Evaluator ⭐ 47
A physical property evaluation toolkit from the Open Forcefield Consortium.
dependent packages 1total releases 6latest release September 16, 2022most recent commit 5 months ago
The 10 Latest Releases In Force Field Open Source Projects
Chgnet ⭐ 163
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
dependent packages 5total releases 11latest release December 08, 2023most recent commit 4 months agopypi chgnet} Downloads
Ezff ⭐ 5
Python-based library for easy force-field fitting
total releases 10latest release November 20, 2023most recent commit 6 months ago
Torchani ⭐ 411
Accurate Neural Network Potential on PyTorch
dependent packages 4total releases 21latest release November 14, 2023most recent commit 6 months agopypi torchani} Downloads
Uf3 ⭐ 51
UF3: a python library for generating ultra-fast interatomic potentials
total releases 2latest release October 27, 2023most recent commit 4 months ago
Open3spn2 ⭐ 16
An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM
total releases 7latest release October 24, 2023most recent commit 6 months ago
Openff Evaluator ⭐ 47
A physical property evaluation toolkit from the Open Forcefield Consortium.
dependent packages 1total releases 6latest release September 16, 2022most recent commit 5 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 4 months ago
Openff Fragmenter ⭐ 42
Fragment molecules for quantum mechanics torsion scans
dependent packages 2total releases 4latest release September 02, 2022most recent commit 5 months ago
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