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The Top 23 Python Molecular Dynamics Computational Chemistry Open Source Projects

Open source projects categorized as Python Molecular Dynamics Computational Chemistry
Categories > Computational Chemistry
Categories > Science > Molecular Dynamics
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
Awesome Python Chemistry ⭐ 971
A curated list of Python packages related to chemistry
most recent commit 4 months ago
Nequip ⭐ 478
NequIP is a code for building E(3)-equivariant interatomic potentials
total releases 2most recent commit 4 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
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
Vde ⭐ 161
Variational Autoencoder for Dimensionality Reduction of Time-Series
most recent commit 2 years ago
Iodata ⭐ 108
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
dependent packages 1total releases 2most recent commit 4 months agopypi qc-iodata} Downloads
Openfe ⭐ 74
The Open Free Energy toolkit
total releases 4most recent commit 3 months ago
Mdbenchmark ⭐ 67
Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
total releases 15most recent commit a year ago
Biosimspace ⭐ 64
Code and resources for the EPSRC BioSimSpace project.
most recent commit a year ago
Isicle ⭐ 49
In silico chemical library engine for high-accuracy chemical property prediction
most recent commit 5 months ago
Biosimspace ⭐ 48
An interoperable Python framework for biomolecular simulation.
most recent commit 3 months ago
Pycgtool ⭐ 30
Generate coarse-grained molecular dynamics models from atomistic trajectories.
total releases 7most recent commit 2 years ago
Molpy ⭐ 28
[WIP] A data structure used to describe molecules in computational chemistry, just like numpy in data science
most recent commit 10 months ago
Mdciao ⭐ 26
mdciao: Analysis of Molecular Dynamics Simulations Using Residue Neighborhoods
total releases 10most recent commit 3 months ago
Pylj ⭐ 16
Teaching Utility for Classical Atomistic Simulation.
most recent commit 3 years ago
Pygromostools ⭐ 15
This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.
most recent commit 10 months ago
Mdacli ⭐ 13
Command line interface for MDAnalysis
total releases 18most recent commit 7 months ago
Py Mcmd ⭐ 9
This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
most recent commit 2 years ago
Mdtools ⭐ 8
Scripts to prepare and analyze molecular dynamics simulations
most recent commit 3 months ago
Mbgdml ⭐ 8
Create, use, and analyze machine learning potentials within the many-body expansion framework.
total releases 5most recent commit 9 months ago
Mdms ⭐ 6
MDMS: Molecular Dynamics Made Simple; Python program facilitating performing Molecular Dynamics simulations of proteins
total releases 4most recent commit 4 years ago
The 4 Most Depended On Python Molecular Dynamics Computational Chemistry 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
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
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
Iodata ⭐ 108
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
dependent packages 1total releases 2latest release July 06, 2021most recent commit 4 months agopypi qc-iodata} Downloads
The 10 Latest Releases In Python Molecular Dynamics Computational Chemistry 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
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
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
Mdciao ⭐ 26
mdciao: Analysis of Molecular Dynamics Simulations Using Residue Neighborhoods
total releases 10latest release August 08, 2023most recent commit 3 months ago
Mbgdml ⭐ 8
Create, use, and analyze machine learning potentials within the many-body expansion framework.
total releases 5latest release December 12, 2022most recent commit 9 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
Openfe ⭐ 74
The Open Free Energy toolkit
total releases 4latest release May 04, 2022most recent commit 3 months ago
Mdacli ⭐ 13
Command line interface for MDAnalysis
total releases 18latest release April 12, 2022most recent commit 7 months ago
Pycgtool ⭐ 30
Generate coarse-grained molecular dynamics models from atomistic trajectories.
total releases 7latest release March 16, 2022most recent commit 2 years ago
Iodata ⭐ 108
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
dependent packages 1total releases 2latest release July 06, 2021most recent commit 4 months agopypi qc-iodata} Downloads
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