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Search results for force field
force-field
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40 search results found
Xtb
⭐
501
Semiempirical Extended Tight-Binding Program Package
Nequip
⭐
478
NequIP is a code for building E(3)-equivariant interatomic potentials
Torchani
⭐
411
Accurate Neural Network Potential on PyTorch
Openff Toolkit
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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
Tensormol
⭐
190
Tensorflow + Molecules = TensorMol
Moltemplate
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186
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
Allegro
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169
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Chgnet
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163
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Ase_ani
⭐
126
ANI-1 neural net potential with python interface (ASE)
Fftool
⭐
117
Tool to build force field input files for molecular simulation
Tinker
⭐
112
Tinker: Software Tools for Molecular Design
Foyer
⭐
105
A package for atom-typing as well as applying and disseminating forcefields
Ball
⭐
61
The Biochemical Algorithms Library
Openff Interchange
⭐
57
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Uf3
⭐
51
UF3: a python library for generating ultra-fast interatomic potentials
Openff Evaluator
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47
A physical property evaluation toolkit from the Open Forcefield Consortium.
Tinker9
⭐
44
Tinker9: Next Generation of Tinker with GPU Support
Mlff
⭐
42
Build neural networks for machine learning force fields with JAX
Clandp
⭐
42
Force field for ionic liquids.
Openff Fragmenter
⭐
42
Fragment molecules for quantum mechanics torsion scans
Pystokes
⭐
39
PyStokes: phoresis and Stokesian hydrodynamics in Python
Il
⭐
37
Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
Cgdms
⭐
36
Differentiable molecular simulation of proteins with a coarse-grained potential
Q2mm
⭐
20
Quantum to Molecular Mechanics (Q2MM)
Paramol
⭐
19
A Package for Parametrization of Molecular Mechanics Force Fields
Cmiles
⭐
17
Generate canonical molecule identifiers for quantum chemistry database
Snap
⭐
17
Repository for spectral neighbor analysis potential (SNAP) model development.
Open3spn2
⭐
16
An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM
Torsionfit
⭐
15
Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
Atomistic Software
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14
Tracking citations of atomistic simulation engines
Brownian Dynamics In A Time Varying Force Field
⭐
12
A python code to calculate the Brownian motion of colloidal particles in a time varying force field.
Msibi
⭐
10
A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)
Bettercancel
⭐
8
BlockBreakEvent and BlockPlaceEvent is better when canceled!
Clandpol
⭐
7
Polarisable force field for ionic liquids
Force_field
⭐
6
Force : Research about vector field, warping and steering vehicle on Processing
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.
Forcefield_template
⭐
5
A template repo for disseminating force fields with foyer
Molecular_dynamics
⭐
5
A 3D interactive program for molecular dynamics
Ezff
⭐
5
Python-based library for easy force-field fitting
Auto Fox
⭐
5
A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
Related Searches
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Deep Learning Force Field (5)
Force Field Molecular Mechanics (5)
Molecule Force Field (5)
1-40 of 40 search results
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