Computational Physics Python Packages

freud-analysis

Powerful, efficient particle trajectory analysis in scientific Python.

pymiesim

Python framework for fast Lorenz Mie scattering simulations, including far field scattering, efficiencies, cross sections, and detector coupling for spheres and cylinders.

pypolymlp

Generator of polynomial machine learning potentials

micromode

An FDFD electromagnetic mode solver for rasterized waveguide cross sections made to be a standard plugin for FDTD engines.

qc-iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

mechanicsdsl-core

Domain-specific language and compiler for physical systems. Write a Lagrangian, get a simulation. Thirteen code generation backends, built on SymPy.

mechlab

A modular Python toolkit for mechanical engineering computations.

heatrapy

Python library for simulating heat transfer processes

hyperbolic-optics

4×4 transfer matrix method for simulating light reflection from anisotropic multilayer structures with Mueller matrix analysis

rsspolymlp

A framework for random structure search using polynomial MLPs

blaze2d

A Rust-based 2D PWE Maxwell solver architected specifically for massive parameter sweeps. It significantly outperforms MIT's MPB while achieving a similar accuracy.

proposal

Monte Carlo Simulation propagating charged Leptons through Media as C++ Library

amep

Python data analysis package for active and soft matter simulations

quadcelldetector

Computational model of the response of a quadrant cell photodiode to the passage of a gaussian laser beam across the surface in a user-specified path.

libsymtorch

SymPy-to-Torch conversion and numerical integration helpers.

magnetocaloric

Effective Approach To Calculate Magnetocaloric Effect Of Any Magnetic Material Using Python

oqupy

A Python package to efficiently simulate non-Markovian open quantum systems with process tensors.

mattflow

A CFD python package for the Shallow Water Equations

exma

A Python library with C extensions to analyze and manipulate molecular dynamics trajectories and electrochemical data.

lattpy

Simple and efficient Python package for modeling d-dimensional Bravais lattices in solid state physics.

mechanochemml

A machine learning software library for computational materials physics

kernel-dynamics-viewer

Regime diagnostics for spatiotemporal kernels K(r,t), 1D-4D: transport × coherence classification, isotropic S(k,ω) via Hankel/spherical-Bessel, plus stateflow — a domain-agnostic trajectory layer. NumPy/SciPy only. pip install kernel-dynamics-viewer

anafibre

Analytical mode solver for cylindrical step-index fibers

acherus

3D spatiotemporal solver, focused in atmospheric laser-plasma filaments