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The Top 23 Python Physics Chemistry Open Source Projects

Open source projects categorized as Python Physics Chemistry
Categories > Science > Chemistry
Categories > Science > Physics
Psi4 ⭐ 875
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
most recent commit 3 months ago
Thermo ⭐ 517
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
dependent packages 12total releases 59most recent commit 5 months agopypi thermo} Downloads
Orthopy ⭐ 179
📐 Orthogonal polynomials in all shapes and sizes.
dependent packages 3total releases 49most recent commit 3 months agopypi orthopy} Downloads
Opem ⭐ 178
OPEM (Open Source PEM Fuel Cell Simulation Tool)
total releases 13most recent commit 3 months ago
Chemlab ⭐ 173
The chemistry library you were waiting for
total releases 5most recent commit 6 years ago
Matbench ⭐ 88
Matbench: Benchmarks for materials science property prediction
dependent packages 2total releases 5most recent commit 3 months agopypi matbench} Downloads
Pyabel ⭐ 83
A python package for Abel and inverse Abel transforms
dependent packages 2total releases 16most recent commit 5 months agopypi PyAbel} Downloads
Geom3d ⭐ 75
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
total releases 1most recent commit 3 months ago
Cellpy ⭐ 66
extract and tweak data from electrochemical tests of cells
total releases 117most recent commit 3 months ago
Ml4chem ⭐ 64
ML4Chem: Machine Learning for Chemistry and Materials
total releases 10most recent commit 3 years ago
Chemcoord ⭐ 58
A python module for manipulating cartesian and internal coordinates.
total releases 9most recent commit 8 months ago
Electronvisualized ⭐ 53
Public Archive: Beautiful and Elegant Quantum Mechanics Visualization.
most recent commit 8 months ago
Symmer ⭐ 35
An efficient Python-based framework for implementing qubit subspace methods, reducing the resource requirements for near-term quantum simulations.
most recent commit 3 months ago
Soaplite ⭐ 31
Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.
dependent packages 1total releases 27most recent commit 5 years agopypi soaplite} Downloads
Thermoparser ⭐ 31
A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
most recent commit 7 months ago
Pynta ⭐ 29
Pynta - an automated workflow for reaction path exploration on metallic surfaces
total releases 2most recent commit 3 months ago
Gopem ⭐ 27
GUI for OPEM library
total releases 3most recent commit 5 months ago
Uclchem ⭐ 26
UCLCHEM - A gas-grain chemical code for Astrochemistry.
most recent commit 5 months ago
Mrchem ⭐ 24
MultiResolution Chemistry
total releases 4most recent commit 3 months ago
Autoforce ⭐ 23
Sparse Gaussian Process Potentials
most recent commit 6 months ago
Hymd ⭐ 21
Massively parallel hybrid particle-field molecular dynamics in Python.
total releases 8most recent commit 6 months ago
Cmlkit ⭐ 21
tools for machine learning in condensed matter physics and quantum chemistry
dependent packages 1total releases 25most recent commit 2 years agopypi cmlkit} Downloads
Rdfpy ⭐ 21
A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).
dependent packages 1total releases 10most recent commit 4 months agopypi rdfpy} Downloads
The 8 Most Depended On Python Physics Chemistry Open Source Projects
Thermo ⭐ 517
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
dependent packages 12total releases 59latest release September 17, 2023most recent commit 5 months agopypi thermo} Downloads
Orthopy ⭐ 179
:triangular_ruler: Orthogonal polynomials in all shapes and sizes.
dependent packages 3total releases 49latest release July 22, 2023most recent commit 3 months agopypi orthopy} 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
Matbench ⭐ 88
Matbench: Benchmarks for materials science property prediction
dependent packages 2total releases 5latest release July 27, 2022most recent commit 3 months agopypi matbench} Downloads
Pyabel ⭐ 83
A python package for Abel and inverse Abel transforms
dependent packages 2total releases 16latest release December 14, 2022most recent commit 5 months agopypi PyAbel} Downloads
Rdfpy ⭐ 21
A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).
dependent packages 1total releases 10latest release March 21, 2021most recent commit 4 months agopypi rdfpy} Downloads
Cmlkit ⭐ 21
tools for machine learning in condensed matter physics and quantum chemistry
dependent packages 1total releases 25latest release March 25, 2022most recent commit 2 years agopypi cmlkit} Downloads
Soaplite ⭐ 31
Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.
dependent packages 1total releases 27latest release April 03, 2019most recent commit 5 years agopypi soaplite} Downloads
The 10 Latest Releases In Python Physics Chemistry Open Source Projects
Cellpy ⭐ 66
extract and tweak data from electrochemical tests of cells
total releases 117latest release October 27, 2023most recent commit 3 months ago
Nano Qmflows ⭐ 9
Package containing several workflows to compute molecular properties for nanomaterials
total releases 11latest release October 11, 2023most recent commit 6 months ago
Thermo ⭐ 517
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
dependent packages 12total releases 59latest release September 17, 2023most recent commit 5 months agopypi thermo} Downloads
Geom3d ⭐ 75
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
total releases 1latest release August 09, 2023most recent commit 3 months ago
Chemcoord ⭐ 58
A python module for manipulating cartesian and internal coordinates.
total releases 9latest release August 04, 2023most recent commit 8 months ago
Orthopy ⭐ 179
:triangular_ruler: Orthogonal polynomials in all shapes and sizes.
dependent packages 3total releases 49latest release July 22, 2023most recent commit 3 months agopypi orthopy} Downloads
Astronomica ⭐ 9
A python library for astronomy.
total releases 10latest release April 22, 2023most recent commit a year ago
Pyabel ⭐ 83
A python package for Abel and inverse Abel transforms
dependent packages 2total releases 16latest release December 14, 2022most recent commit 5 months agopypi PyAbel} Downloads
Mrchem ⭐ 24
MultiResolution Chemistry
total releases 4latest release September 27, 2022most recent commit 3 months ago
Matbench ⭐ 88
Matbench: Benchmarks for materials science property prediction
dependent packages 2total releases 5latest release July 27, 2022most recent commit 3 months agopypi matbench} Downloads
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