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The Top 23 Chemistry Molecular Dynamics Open Source Projects

Open source projects categorized as Chemistry Molecular Dynamics
Categories > Science > Chemistry
Categories > Science > Molecular Dynamics
Awesome Python Chemistry ⭐ 971
A curated list of Python packages related to chemistry
most recent commit 4 months ago
Tensormol ⭐ 190
Tensorflow + Molecules = TensorMol
total releases 1most recent commit 6 years ago
Packmol ⭐ 174
Packmol - Initial configurations for molecular dynamics simulations
most recent commit 5 months ago
Chemlab ⭐ 173
The chemistry library you were waiting for
total releases 5most recent commit 6 years ago
Mdgrad ⭐ 150
Pytorch differentiable molecular dynamics
most recent commit 2 years ago
Molecular Design Toolkit ⭐ 131
Notebook-integrated tools for molecular simulation and visualization
most recent commit 6 years ago
Senpai ⭐ 124
Molecular dynamics simulation software
most recent commit 10 months 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
Mcmd ⭐ 74
Monte Carlo and Molecular Dynamics Simulation Package
most recent commit 3 months ago
Sharc ⭐ 50
The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
most recent commit 3 months ago
Prophet ⭐ 43
PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
most recent commit 6 years ago
Pycontact ⭐ 34
Analysis of non-covalent interactions in MD trajectories
total releases 2most recent commit a year ago
Mddatasetbuilder ⭐ 34
A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
total releases 27most recent commit 3 months ago
Aimnet ⭐ 31
Atoms In Molecules Neural Network Potential
most recent commit 4 years ago
Hymd ⭐ 21
Massively parallel hybrid particle-field molecular dynamics in Python.
total releases 8most recent commit 6 months ago
Pylj ⭐ 16
Teaching Utility for Classical Atomistic Simulation.
most recent commit 3 years ago
Complexmixtures.jl ⭐ 12
Package to perform minimum-distance distribution analyses of complex solute-solvent interactions
most recent commit 4 months ago
Md Alaninedipeptide ⭐ 11
Molecular Dynamics Simulation of Alanine Dipeptide and Dihedral Angle Analysis
most recent commit 4 months ago
Mdsapt ⭐ 10
SAPT energy calculator built using MDAnalysis and Psi4
most recent commit 4 months ago
Pymembrane ⭐ 8
Advanced Coarse-Grained Membrane Simulation
most recent commit 7 months ago
Caracal ⭐ 8
RPMD and rate constant calculations on black-box potential energy surfaces
most recent commit 3 months ago
Coulombgalore ⭐ 7
C++ Library for Electrostatics
most recent commit 2 years ago
Phd3 ⭐ 6
QM/DMD engine. Protein Hybrid Discrete Dynamics/DFT
most recent commit a year ago
The 6 Latest Releases In Chemistry Molecular Dynamics Open Source Projects
Hymd ⭐ 21
Massively parallel hybrid particle-field molecular dynamics in Python.
total releases 8latest release March 11, 2022most recent commit 6 months 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
Pycontact ⭐ 34
Analysis of non-covalent interactions in MD trajectories
total releases 2latest release September 01, 2020most recent commit a year ago
Tensormol ⭐ 190
Tensorflow + Molecules = TensorMol
total releases 1latest release November 08, 2017most recent commit 6 years ago
Chemlab ⭐ 173
The chemistry library you were waiting for
total releases 5latest release October 25, 2016most recent commit 6 years ago
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