Computational Physics Python Packages

pymiesim

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

freud-analysis

Powerful, efficient particle trajectory analysis in scientific Python.

simjecture

Evidence-governed autonomous experimentation and falsification for computational science

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.

pypolymlp

Generator of polynomial machine learning potentials

dracolix

The ultra-fast mathematical computation platform, built by Draconis Engineering. 🐉⚡

absnoise

Andreev-bound-state occupation noise and detector budgets for proximity Josephson junctions

qc-iodata

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

lightwave2d

Unit-aware Python toolkit for 2D FDTD simulations of electromagnetic wave propagation, scattering, diffraction, and photonic structures.

sqzcomb

Squeezed light in Kerr microcombs: Lugiato-Lefever steady states, linearized quantum noise, and detected output spectra

hamop

One tight-binding Hamiltonian, every observable: bands, DOS, optical and Hall conductivity, topology, NEGF transport, magnetic fields and sparse solvers - every physics claim pinned to a closed-form test

kpenvelope

Six-band k.p envelope-function solver for wurtzite heterostructures, self-consistent with Poisson

cavsqueeze

Beyond-mean-field cavity-mediated spin squeezing for solid-state clock-transition ensembles. Class-resolved cumulant solver with exact QuTiP/PIQS and DTWA cross-checks.

vacspin

Group-IV colour-centre spin-photon interfaces: strained spin Hamiltonians, cyclicity, transition-resolved Purcell budgets and exact single-shot readout statistics

pantometry

Physics for simulated worlds in Rust: a kernel that knows no domain and thirteen that do — heat, mechanics, optics, acoustics, electromagnetism, elasticity, fluids, porous media, molecular dynamics, electrical, quantum, pharmacokinetics, protein folds — plus scene and view layers that know none. Dimensions in the types, conservation audited.

laserttm

Two-temperature model solvers for ultrafast pulsed-laser heating of metals - Python port of the Ultrafast Laser TTM Toolbox

magnelio

Full-wave 3D electromagnetic field simulation in Python

dualis

Physics for simulated worlds in Rust: a kernel that knows no domain and thirteen that do — heat, mechanics, optics, acoustics, electromagnetism, elasticity, fluids, porous media, molecular dynamics, electrical, quantum, pharmacokinetics, protein folds — plus scene and view layers that know none. Dimensions in the types, conservation audited.

torchsympy

SymPy-to-Torch conversion and numerical integration helpers.

physicskit

Watch the laws of physics play out: a Python toolkit for learning and teaching computational physics across 14 domains, from quantum mechanics to black holes, built on numpy/scipy

rsspolymlp

Framework for random structure search using polynomial MLPs

zstar

A unified toolkit for polarization, Born effective charges, dielectric and piezoelectric responses, and infrared and Raman spectra

pyiann

IANN (InterAtomic Neural Network) framework is an equivariant interatomic neural network potential framework package

morana

Python reference implementation for finite-volume neutron-diffusion calculations on regular hex-z lattices