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An open API service indexing awesome lists of open source software.

Projects in Awesome Lists tagged with electronic-structure

A curated list of projects in awesome lists tagged with electronic-structure .

https://github.com/QMCPACK/qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support

c-plus-plus cuda electronic-structure gpu high-performance-computing hpc mpi oneapi quantum-chemistry quantum-monte-carlo rocm

Last synced: 26 Mar 2025

https://github.com/quantumlib/OpenFermion-Cirq

Quantum circuits for simulations of quantum chemistry and materials.

electronic-structure quantum-algorithms quantum-chemistry quantum-computing

Last synced: 09 Apr 2025

https://github.com/deepmodeling/abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

ab-initio density-functional-theory dft electronic-structure

Last synced: 03 Jan 2026

https://github.com/joselado/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.

density-of-states disorder electronic-structure fermi-surface heavy-fermions interactions magnetism mean-field-theory moire-pattern non-collinear-magnetism quantum-transport spectral-functions spin-textures superconductivity symmetry-breaking tight-binding topological-insulator topology

Last synced: 02 Apr 2026

https://github.com/f-fathurrahman/pwdft.jl

Plane wave density functional theory using Julia programming language

density-functional-theory electronic-structure julialang planewave-basis pseudopotentials

Last synced: 12 Oct 2025

https://github.com/f-fathurrahman/PWDFT.jl

Plane wave density functional theory using Julia programming language

density-functional-theory electronic-structure julialang planewave-basis pseudopotentials

Last synced: 09 Jul 2025

https://github.com/jjgoings/mcmurchie-davidson

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals

chemistry electronic-structure hartree-fock integrals mcmurchie-davidson quantum-chemistry scf

Last synced: 12 Apr 2025

https://github.com/mala-project/mala

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

density-functional-theory dft electronic-structure machine-learning neural-network

Last synced: 14 Dec 2025

https://github.com/pablosanjose/quantica.jl

Simulation of quantum systems on a lattice

electronic-structure quantum-mechanics tight-binding

Last synced: 01 Sep 2025

https://github.com/WMD-group/CarrierCapture.jl

Julia package to compute trap-assisted electron and hole capture in semiconductors

defects electronic-structure materials-design semiconductors solar-cells

Last synced: 07 May 2025

https://github.com/hatemhelal/mess

MESS: Modern Electronic Structure Simulations

density-functional-theory electronic-structure jax

Last synced: 11 Mar 2026

https://github.com/GQCG/GQCP

The Ghent Quantum Chemistry Package for electronic structure calculations

configuration-interaction cpp dsl electronic-structure python quantum-chemistry spinor-basis

Last synced: 09 Jul 2025

https://github.com/frankwswang/quiqbox.jl

Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.

automatic-differentiation basis-set computational-chemistry electronic-structure hartree-fock julia many-body-physics molecular-integrals molecule quantum quantum-chemistry

Last synced: 11 Mar 2026

https://github.com/felixplasser/theodore-qc

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

electronic-structure quantum-chemistry wavefunction-visualisation

Last synced: 09 Jul 2025

https://github.com/ifilot/pypwdft

Python-based plane wave density functional theory code for educational purposes

density-functional-theory dft electronic-structure planewave-basis

Last synced: 15 Feb 2026

https://github.com/wangenau/eminus

Pythonic electronic structure theory.

density-functional-theory education electronic-structure python

Last synced: 04 Mar 2026

https://github.com/juliamolsim/libxc.jl

Julia bindings to the libxc library for exchange-correlation functionals

bindings density-functional-theory electronic-structure exchange-correlation-functionals julia libxc

Last synced: 13 Jul 2025

https://github.com/jarvist/quante.jl

Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2

electronic-structure hartree-fock quantum-chemistry

Last synced: 14 Apr 2025

https://github.com/molsturm/molsturm

A modular electronic structure theory code

electronic-structure hartree-fock python quantum-chemistry sturmian

Last synced: 09 Jul 2025

https://github.com/SinaMostafanejad/OpenRDM

An open-source library for reduced-density matrix-based analysis and computation

density-functional-theory electronic-structure quantum-chemistry reduced-density-matrices strongly-correlated-systems

Last synced: 09 Jul 2025

https://github.com/numericaleft/brillouinzonemeshes.jl

High performance Brillouin Zone Meshes

brillouin-zone electronic-structure julia mesh

Last synced: 11 Dec 2025

https://github.com/mfherbst/aachen_introduction_dftk

A short lecture introducing plane-wave DFT methods and DFTK

density-functional-theory electronic-structure julia lecture lecture-notes plane-wave

Last synced: 13 Jul 2025

https://github.com/kousuke-nakano/orbkit

`orbkit` is a JAX-compatible toolkit for continuous ab initio quantum Monte Carlo (QMC) simulations, developed entirely from scratch using Python and JAX.

ab-initio-simulations electronic-structure first-quantization firstquantization flax gpu-acceleration gpu-computing jax python3

Last synced: 16 Jan 2026

https://github.com/alejandrogallo/wavecar.hpp

A c++ library for reading and manipulating WAVECAR files from VASP

abinitio electronic-structure header-only quantum-chemistry solid-state-physics vasp wavecar

Last synced: 04 Oct 2025

https://github.com/pulkin/cc-diagrams

Automatic diagram and code generation of quantum chemistry coupled-cluster equations

cc-diagrams ccsd ccsdt ccsdtq coupled-cluster diagrams electronic-structure physics pyscf quantum-chemistry

Last synced: 13 Apr 2025

https://github.com/ajz34/libcint-rs

Rust FFI and wrapper of libcint, a GTO electronic integral engine (C language).

computational-chemistry electronic-structure rust

Last synced: 16 Apr 2026

https://github.com/panadestein/gw_talk

A TUD seminar talk about GW methods

electronic-structure greens-functions gw mbpt

Last synced: 19 Mar 2026

https://github.com/numericaleft/electronliquid.jl

Effective field theory approach to the electron liquid problem

electron-gas electron-liquid electronic-structure julia-language monte-carlo quantum-field-theory

Last synced: 30 Jun 2025

https://github.com/frankwswang/orbital-adapted-vqe-demo

Variational quantum eigensolver (VQE) with top-level basis set optimization for electronic structure.

basis-set electronic-structure quantum-chemistry vqe

Last synced: 24 Apr 2025

https://github.com/santoshkumarradha/pyquestaal

Python class to interface with QUESTAAL Quantum codes which is a suite of electronic structure programs.

ase atomic-simulation-environment condensed-matter-physics dft electronic-structure gw physics pymatgen python qsgw questaal

Last synced: 22 Apr 2025

https://github.com/obackhouse/auxgf

Green's function methods using auxiliary space

electronic-structure greens-functions pyscf quantum-chemistry

Last synced: 31 Mar 2025

https://github.com/epfl-theos/koopmans-qe-utils

Utilities related to running Koopmans-compliant functionals with Quantum ESPRESSO

electronic-structure koopmans-functionals quantum-espresso

Last synced: 08 Apr 2026

https://github.com/jamesetsmith/fri-cc

Fast-randomized iteration for coupled cluster.

electronic-structure pyscf quantum-chemistry

Last synced: 06 Apr 2025

https://github.com/santoshkumarradha/licoo2-ion-replacement

Files, data, codes and figureess for the paper on studying tes of cationic change in 2 dimensional CoO2 layers

dft electronic-structure quantum strongly-correlated-systems

Last synced: 28 Mar 2025

https://github.com/eschmidt42/atomtoolbox

Toolbox for post-processing atomistic simulations using scikit-learn.

atom electronic-structure machine-learning physics-simulation

Last synced: 12 May 2026

https://github.com/alessiocoser/electron-react-multiwindow-state-boilerplate-with-typescript

This is an Electron React example which preserve state across different windows written in Typescript

electron-app electron-multi-window electron-parcel electron-react electron-typescript electronic-structure

Last synced: 30 Jun 2026

https://github.com/berquist/libresponse_psi4

A Psi4 plugin for https://github.com/berquist/libresponse

cpp electronic-structure molecular-properties psi4 python quantum-chemistry

Last synced: 19 Jan 2026

https://github.com/diegonti/ee

Practical Sessions problems for the Electronic Structure course of the "Atomistic and Multiscale Computational Modelling" Master Degree. Course 2022-2023.

computational-chemistry electronic-structure hartree-fock quantum-chemistry

Last synced: 04 Mar 2025

https://github.com/abelcarreras/cubesym

Continuous symmetry measures (CSM) of the electronic density from Gaussian cube file

chirality csm electronic-structure gaussian symmetry

Last synced: 28 Jun 2026

https://github.com/tjira/zinq

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

dirac-frenkel electronic-structure fewest-switches hartree-fock landau-zener mapping-approach quantum-dynamics surface-hopping variational-principle

Last synced: 13 Mar 2026

https://github.com/epfl-theos/koopmans-kcp

Implementation of Koopmans functionals with full orbital optimization in Quantum ESPRESSO v4.1

electronic-structure koopmans-functionals quantum-espresso

Last synced: 18 Feb 2026

https://github.com/berquist/overlapintegrals

Overlap integrals over GTOs (THO66 algorithm) in many languages

chrestomathy common-lisp cpp electronic-structure integral-equations julia nim python quantum-chemistry racket rust

Last synced: 19 Jan 2026

https://github.com/premnath-coder/sparc

🤖 Enhance your coding efficiency with SPARC, a command-line AI assistant that executes code, manages files, and visualizes architecture seamlessly.

aimd arm cpu-emulator dft-calculations disassembler easy-install electronic-structure finite-difference-method framework hpc matlab portable rapid-prototyping-framework riscv security structural-optimization tricore x86-64

Last synced: 15 May 2026

https://github.com/restuwahyu13/electron-boilerplate

Minimalize electron react boilerplate

electron-app electronic-structure react reactjs

Last synced: 19 Apr 2026

https://github.com/tybalduf/ezelec

Simple electronic structure package.

chemistry electronic-structure hartree-fock molecule

Last synced: 01 May 2026