Awesome Open Source
Search
Programming Languages
Languages
All Categories
Categories
About

The Top 23 Molecular Dynamics Open Source Projects

Open source projects categorized as Molecular Dynamics
Categories > Science > Molecular Dynamics
Lammps ⭐ 1,944
Public development project of the LAMMPS MD software package
dependent packages 1total releases 10most recent commit 3 months ago
Openmm ⭐ 1,351
OpenMM is a toolkit for molecular simulation using high performance GPU code.
dependent packages 24total releases 4most recent commit 21 days ago
Deepmd Kit ⭐ 1,303
A deep learning package for many-body potential energy representation and molecular dynamics
dependent packages 2total releases 44most recent commit 3 months agopypi deepmd-kit} Downloads
Mdanalysis ⭐ 1,154
MDAnalysis is a Python library to analyze molecular dynamics simulations.
dependent packages 111total releases 48most recent commit 3 months agopypi MDAnalysis} Downloads
Coronavirus ⭐ 1,108
Folding@home COVID-19 efforts
most recent commit 3 years ago
Awesome Python Chemistry ⭐ 971
A curated list of Python packages related to chemistry
most recent commit 4 months ago
Schnetpack ⭐ 688
SchNetPack - Deep Neural Networks for Atomistic Systems
dependent packages 3total releases 10most recent commit 3 months agopypi schnetpack} Downloads
Q E ⭐ 524
Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.
total releases 5most recent commit 4 months ago
Mdtraj ⭐ 519
An open library for the analysis of molecular dynamics trajectories
dependent packages 7total releases 5most recent commit 3 months ago
Nequip ⭐ 478
NequIP is a code for building E(3)-equivariant interatomic potentials
total releases 2most recent commit 4 months ago
Torchmd ⭐ 465
End-To-End Molecular Dynamics (MD) Engine using PyTorch
dependent packages 1total releases 5most recent commit 3 months agopypi torchmd} Downloads
Molly.jl ⭐ 344
Molecular simulation in Julia
most recent commit 3 months ago
Pyiron ⭐ 316
pyiron - an integrated development environment (IDE) for computational materials science.
total releases 685most recent commit 3 months ago
Plumed2 ⭐ 308
Development version of plumed 2
dependent packages 2total releases 13most recent commit 3 months ago
Hoomd Blue ⭐ 298
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
dependent packages 1total releases 15most recent commit 3 months ago
Pyemma ⭐ 292
🚂 Python API for Emma's Markov Model Algorithms 🚂
dependent packages 6total releases 47most recent commit 7 months agopypi pyEMMA} 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 a month ago
Prolif ⭐ 286
Interaction Fingerprints for protein-ligand complexes and more
dependent packages 2total releases 20most recent commit 6 months agopypi prolif} Downloads
Gpumd ⭐ 273
Graphics Processing Units Molecular Dynamics
most recent commit 3 months ago
Examples ⭐ 265
Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Code" button, or follow the "Releases" link below.
most recent commit 3 months ago
Freud ⭐ 248
Powerful, efficient particle trajectory analysis in scientific Python.
dependent packages 8total releases 30most recent commit 3 months agopypi freud-analysis} Downloads
Torchmd Net ⭐ 238
Neural network potentials
most recent commit 3 months ago
Openmmtools ⭐ 214
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
dependent packages 4total releases 10most recent commit 4 months ago
The 10 Most Depended On Molecular Dynamics Open Source Projects
Mdanalysis ⭐ 1,154
MDAnalysis is a Python library to analyze molecular dynamics simulations.
dependent packages 111total releases 48latest release December 02, 2023most recent commit 3 months agopypi MDAnalysis} Downloads
Openmm ⭐ 1,351
OpenMM is a toolkit for molecular simulation using high performance GPU code.
dependent packages 24total releases 4latest release March 02, 2022most recent commit 21 days ago
Freud ⭐ 248
Powerful, efficient particle trajectory analysis in scientific Python.
dependent packages 8total releases 30latest release November 28, 2023most recent commit 3 months agopypi freud-analysis} Downloads
Mdtraj ⭐ 519
An open library for the analysis of molecular dynamics trajectories
dependent packages 7total releases 5latest release September 13, 2022most recent commit 3 months ago
Pytraj ⭐ 154
Python interface of cpptraj
dependent packages 6total releases 34latest release May 04, 2020most recent commit 3 months agopypi pytraj} Downloads
Pyemma ⭐ 292
🚂 Python API for Emma's Markov Model Algorithms 🚂
dependent packages 6total releases 47latest release September 19, 2022most recent commit 7 months agopypi pyEMMA} Downloads
Openmmtools ⭐ 214
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
dependent packages 4total releases 10latest release August 03, 2022most recent commit 4 months ago
Gromacswrapper ⭐ 154
GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2023 supported).
dependent packages 4total releases 15latest release September 16, 2023most recent commit 5 months agopypi GromacsWrapper} Downloads
Schnetpack ⭐ 688
SchNetPack - Deep Neural Networks for Atomistic Systems
dependent packages 3total releases 10latest release September 29, 2023most recent commit 3 months agopypi schnetpack} Downloads
The 10 Latest Releases In Molecular Dynamics Open Source Projects
Mdanalysis ⭐ 1,154
MDAnalysis is a Python library to analyze molecular dynamics simulations.
dependent packages 111total releases 48latest release December 02, 2023most recent commit 3 months agopypi MDAnalysis} Downloads
Lipyphilic ⭐ 27
A Python toolkit for the analyis of lipid membrane simulations
total releases 17latest release November 29, 2023most recent commit 5 months ago
Freud ⭐ 248
Powerful, efficient particle trajectory analysis in scientific Python.
dependent packages 8total releases 30latest release November 28, 2023most recent commit 3 months agopypi freud-analysis} Downloads
Ezff ⭐ 5
Python-based library for easy force-field fitting
total releases 10latest release November 20, 2023most recent commit 5 months ago
Pyiron ⭐ 316
pyiron - an integrated development environment (IDE) for computational materials science.
total releases 685latest release November 18, 2023most recent commit 3 months ago
Gemdat ⭐ 9
Python toolkit for molecular dynamics analysis
total releases 6latest release November 17, 2023most recent commit 3 months ago
Partycls ⭐ 11
Unsupervised learning of structure in systems of interacting particles.
total releases 5latest release November 13, 2023most recent commit 5 months ago
Mdanalysisdata ⭐ 10
Access to data for workshops and extended tests of MDAnalysis.
total releases 13latest release October 31, 2023most recent commit 3 months ago
Deepmd Kit ⭐ 1,303
A deep learning package for many-body potential energy representation and molecular dynamics
dependent packages 2total releases 44latest release October 27, 2023most recent commit 3 months agopypi deepmd-kit} Downloads
Uf3 ⭐ 51
UF3: a python library for generating ultra-fast interatomic potentials
total releases 2latest release October 27, 2023most recent commit 3 months ago
Popular Science Categories
Physics
Genome
Scientific
Medical
Genomics
Sequencing
Molecule
Evolution
Astronomy
Dna
Categories
Privacy | About | Terms | Follow Us On Twitter

Downloads, Dependent Repos, Dependent Packages, Total Releases, Latest Releases data powered by Libraries.io.

Copyright 2018-2024 Awesome Open Source.  All rights reserved.