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

easyunfold

Band structure unfolding made easy!

pytessel

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

poraque

For density functional calculations

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.

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.

aiida-fleur

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

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.

pyfock

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

asedftk

ASE-compatible calculator for DFTK

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.

atomec

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

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.

koopmans

Implementation of Koopmans-compliant functionals in Quantum ESPRESSO

openfermioncirq

Quantum circuits for simulations of quantum chemistry and materials.

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.

materials-learning-algorithms

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

look4bas

Interactively search for Gaussian basis sets

tightbinder

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

pysktb

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

pymodia

Python package for visualizing molecular orbital diagrams