Electronic Structure Python Packages

pyqint

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

vise

VASP Integrated Supporting Environment

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.

pytessel

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

zinq

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

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

aiida-kkr

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

easyunfold

Band structure unfolding made easy!

aiida-fleur

AiiDA Plugin for running the FLEUR code and its input generator. Also includes high-level workchains and utilities

jqmc

No description available

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.

poraque

For electronic structure calculations

asedftk

DFTK-based calculator for ASE

atomec

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

nano-net

Python framework for tight-binding computations

look4bas

Interactively search for Gaussian basis sets

openfermioncirq

Quantum circuits for simulations of quantum chemistry and materials.

pysktb

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

materials-learning-algorithms

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

koopmans

Koopmans spectral functional calculations with python and Quantum ESPRESSO

pymodia

Python package for visualizing molecular orbital diagrams

theodore

TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis

tightbinder

General purpose Slater-Koster tight-binding library for electronic structure calculations