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The Top 23 Python Computational Chemistry Open Source Projects

Open source projects categorized as Python 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 4 months ago
Nequip ⭐ 478
NequIP is a code for building E(3)-equivariant interatomic potentials
total releases 2most recent commit 5 months ago
Openchem ⭐ 450
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
most recent commit 2 years 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 4 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 5 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
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 4 months agopypi westpa} Downloads
Sumo ⭐ 173
Heavyweight plotting tools for ab initio calculations
dependent packages 4total releases 37most recent commit 4 months agopypi sumo} 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
Padelpy ⭐ 146
A Python wrapper for PaDEL-Descriptor software
dependent packages 6total releases 17most recent commit 6 months agopypi padelpy} Downloads
Software Development ⭐ 145
A primer on software development best practices for computational chemistry
most recent commit 4 years ago
Qcengine ⭐ 141
Quantum chemistry program executor and IO standardizer (QCSchema).
dependent packages 4total releases 40most recent commit 6 months agopypi qcengine} Downloads
Autode ⭐ 137
automated reaction profile generation
total releases 16most recent commit 6 months ago
Qcfractal ⭐ 135
A distributed compute and database platform for quantum chemistry.
dependent packages 2total releases 30most recent commit 4 months agopypi qcportal} Downloads
Qcelemental ⭐ 126
Periodic table, physical constants, and molecule parsing for quantum chemistry.
dependent packages 20total releases 45most recent commit 6 months agopypi qcelemental} Downloads
The 10 Most Depended On Python 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 6 months agopypi qcelemental} Downloads
Freud ⭐ 248
Powerful, efficient particle trajectory analysis in scientific Python.
dependent packages 8total releases 30latest release November 28, 2023most recent commit 4 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 6 months agopypi padelpy} Downloads
Sumo ⭐ 173
Heavyweight plotting tools for ab initio calculations
dependent packages 4total releases 37latest release October 11, 2023most recent commit 4 months agopypi sumo} 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
Exatomic ⭐ 15
A unified platform for theoretical and computational chemists
dependent packages 3total releases 3latest release November 01, 2017most recent commit a year agonpm jupyter-exatomic} Downloads
Soprano ⭐ 6
Soprano - a Python library to crack crystals!
dependent packages 3total releases 18latest release November 03, 2021most recent commit a year agopypi Soprano} Downloads
The 10 Latest Releases In Python 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 4 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 4 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 4 months agopypi doped} Downloads
Easyunfold ⭐ 26
Band structure unfolding made easy!
dependent packages 1total releases 6latest release November 17, 2023most recent commit 4 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 6 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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