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The Top 23 Computational Chemistry Open Source Projects

Open source projects categorized as Computational Chemistry
Categories > Computational Chemistry
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
Psi4 ⭐ 875
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
most recent commit 3 months ago
3dmol.js ⭐ 720
WebGL accelerated JavaScript molecular graphics library
dependent packages 9total releases 37most recent commit 3 months agonpm 3dmol} Downloads
Xtb ⭐ 501
Semiempirical Extended Tight-Binding Program Package
dependent packages 3total releases 8most recent commit 3 months ago
Gnina ⭐ 495
A deep learning framework for molecular docking
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
Openchem ⭐ 450
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
most recent commit 2 years ago
Nwchem ⭐ 442
NWChem: Open Source High-Performance Computational Chemistry
total releases 1most recent commit 3 months ago
Awesome Pretrain On Molecules ⭐ 440
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
most recent commit 10 months ago
Avogadrolibs ⭐ 401
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
total releases 11most recent commit 21 days ago
Dftk.jl ⭐ 382
Density-functional toolkit
most recent commit 3 months ago
Cookiecutter Cms ⭐ 356
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
most recent commit 4 days ago
Psi4numpy ⭐ 306
Combining Psi4 and Numpy for education and development.
most recent commit 4 months ago
Cclib ⭐ 293
Parsers and algorithms for computational chemistry logfiles
dependent packages 1total releases 8most 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
Vaspy ⭐ 220
Manipulating VASP files with Python.
total releases 21most recent commit 2 years ago
Stk ⭐ 214
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
dependent packages 4total releases 115most recent commit 4 months agopypi stk} Downloads
Geodiff ⭐ 211
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
most recent commit a year ago
Best Of Atomistic Machine Learning ⭐ 203
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
most recent commit 3 months ago
Xyz2mol ⭐ 195
Converts an xyz file to an RDKit mol object
total releases 1most recent commit a year ago
Westpa ⭐ 175
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
dependent packages 1total releases 12most recent commit 3 months agopypi westpa} Downloads
The 10 Most Depended On 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
Seamm ⭐ 10
The core of the SEAMM environment and graphical interface.
dependent packages 30total releases 77latest release November 15, 2023most recent commit 4 months agopypi seamm} Downloads
Qcelemental ⭐ 126
Periodic table, physical constants, and molecule parsing for quantum chemistry.
dependent packages 20total releases 45latest release October 26, 2023most recent commit 5 months agopypi qcelemental} Downloads
3dmol.js ⭐ 720
WebGL accelerated JavaScript molecular graphics library
dependent packages 9total releases 37latest release October 23, 2023most recent commit 3 months agonpm 3dmol} 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
Padelpy ⭐ 146
A Python wrapper for PaDEL-Descriptor software
dependent packages 6total releases 17latest release November 10, 2023most recent commit 5 months agopypi padelpy} Downloads
Mctc Lib ⭐ 14
Modular computation tool chain library
dependent packages 6total releases 5latest release August 01, 2022most recent commit 5 months ago
Qcengine ⭐ 141
Quantum chemistry program executor and IO standardizer (QCSchema).
dependent packages 4total releases 40latest release October 31, 2023most recent commit 6 months agopypi qcengine} Downloads
Sumo ⭐ 173
Heavyweight plotting tools for ab initio calculations
dependent packages 4total releases 37latest release October 11, 2023most recent commit 3 months agopypi sumo} Downloads
The 10 Latest Releases In 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
Qcfractal ⭐ 135
A distributed compute and database platform for quantum chemistry.
dependent packages 2total releases 30latest release November 29, 2023most recent commit 3 months agopypi qcportal} 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
Doped ⭐ 65
doped is a python package for setting up, parsing and analysing ab-initio defect calculations.
dependent packages 1total releases 26latest release November 21, 2023most recent commit 3 months agopypi doped} Downloads
Easyunfold ⭐ 26
Band structure unfolding made easy!
dependent packages 1total releases 6latest release November 17, 2023most recent commit 3 months agopypi easyunfold} Downloads
Seamm ⭐ 10
The core of the SEAMM environment and graphical interface.
dependent packages 30total releases 77latest release November 15, 2023most recent commit 4 months agopypi seamm} Downloads
Padelpy ⭐ 146
A Python wrapper for PaDEL-Descriptor software
dependent packages 6total releases 17latest release November 10, 2023most recent commit 5 months agopypi padelpy} Downloads
Qcengine ⭐ 141
Quantum chemistry program executor and IO standardizer (QCSchema).
dependent packages 4total releases 40latest release October 31, 2023most recent commit 6 months agopypi qcengine} Downloads
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