Electronic Structure Python Packages

vise

VASP Integrated Supporting Environment

pyqint

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

pytessel

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

aiida-kkr

AiiDA plugin for the JuKKR codes

masci-tools

Post-processing toolkit for electronic structure calculations

easyunfold

Collection of code for band unfolding

pyqula

Python library for quantum lattice tight binding models

zinq

Lightweight Python engine for electronic structure and quantum dynamics.

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-fleur

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

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.

asedftk

DFTK-based calculator for ASE

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.

nano-net

Python framework for tight-binding computations

atomec

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

materials-learning-algorithms

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

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

koopmans

Implementation of Koopmans-compliant functionals in Quantum ESPRESSO

theodore

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

pymodia

Python package for visualizing molecular orbital diagrams

tightbinder

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