Electronic Structure Python Packages

vise

VASP Integrated Supporting Environment

easyunfold

Band structure unfolding made easy!

pyqint

An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization

openwfn

𝐨𝐩𝐞𝐧𝐖𝐅𝐍 — Open wavefunction analysis toolkit for computational chemistry, automation, and AI workflows.

poraque

For electronic structure calculations with neural operators

pytessel

An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization

pyfock

An efficient and fully parallelized pure python DFT and electronic structure code with GPU acceleration through just-in-time compilation

pyqula

Python library to compute properties of quantum tight binding models, including topological, electronic and magnetic properties and including the effect of many-body interactions.

masci-tools

Post-processing toolkit for electronic structure calculations

zinq

Implementations of electronic structure methods and mathematical algorithms in Zig, focusing on clarity and simplicity.

vqe-pennylane

Python toolkit for Variational Quantum Eigensolver (VQE), QPE, and QITE workflows for quantum chemistry simulations using PennyLane, supporting reproducible hybrid quantum–classical experiments, using PennyLane.

aiida-kkr

AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.

aiida-fleur

AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.

pyqed

Python tools for quantum dynamics, light-matter interaction, spectroscopy, nonadiabatic molecular dynamics, open systems, and electronic structure.

shry

SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ordered structures corresponding to a given disordered structure.

asedftk

ASE-compatible calculator for DFTK

nano-net

The project represents an extendable Python framework for the electronic structure computations based on the tight-binding method and transport modeling based on the non-equilibrium Green's function (NEGF) method. The code can deal with both finite and periodic system translated in one, two or three dimensions.

atomec

Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.

koopmans

Implementation of Koopmans-compliant functionals in Quantum ESPRESSO

openfermioncirq

Quantum circuits for simulations of quantum chemistry and materials.

jqmc

jQMC code implements two real-space ab initio quantum Monte Carlo (QMC) methods. Variatioinal Monte Carlo (VMC) and lattice regularized diffusion Monte Carlo (LRDMC) methods. jQMC achieves high-performance computations especially on GPUs.

pysktb

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

look4bas

Interactively search for Gaussian basis sets

materials-learning-algorithms

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.