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The Top 23 Electronic Structure Open Source Projects

Open source projects categorized as Electronic Structure
Categories > Electronic Structure
Openfermion ⭐ 1,484
The electronic structure package for quantum computers.
dependent packages 6total releases 6most recent commit 11 days ago
Dftk.jl ⭐ 382
Density-functional toolkit
most recent commit 4 months ago
Qmcpack ⭐ 273
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
most recent commit 4 months ago
Best Of Atomistic Machine Learning ⭐ 203
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
most recent commit 4 months ago
Pwdft.jl ⭐ 104
Plane wave density functional theory using Julia programming language
most recent commit 4 months ago
Mopac ⭐ 96
Molecular Orbital PACkage
total releases 2most recent commit 4 months ago
Abacus Develop ⭐ 72
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
most recent commit 2 years ago
Openfermion Psi4 ⭐ 66
OpenFermion plugin to interface with the electronic structure package Psi4.
total releases 1most recent commit 3 years ago
Quantica.jl ⭐ 63
Simulation of quantum systems on a lattice
most recent commit 4 months ago
Openfermion Pyscf ⭐ 62
OpenFermion plugin to interface with the electronic structure package PySCF.
total releases 1most recent commit 3 years ago
Pyqula ⭐ 59
Python library to compute different properties of quantum tight binding models in a lattice
total releases 56most recent commit 4 months ago
Mala ⭐ 56
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
total releases 2most recent commit 5 months ago
Openfermion Projectq ⭐ 55
Plugin for OpenFermion which supports circuit compilation using ProjectQ.
most recent commit 6 years ago
Sparc ⭐ 55
Simulation Package for Ab-initio Real-space Calculations
most recent commit 7 months ago
Mcmurchie Davidson ⭐ 54
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
most recent commit a year ago
Libra Code ⭐ 41
most recent commit 6 months ago
Gaussium ⭐ 38
A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
most recent commit 3 years ago
Pysktb ⭐ 38
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
total releases 8most recent commit 8 months ago
Carriercapture.jl ⭐ 36
Package to compute trap-assisted electron and hole capture in semiconducting compounds
most recent commit a year ago
Quiqbox.jl ⭐ 30
Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.
most recent commit 5 months ago
Gqcp ⭐ 29
The Ghent Quantum Chemistry Package for electronic structure calculations
most recent commit 6 months ago
Turborvb ⭐ 28
Quantum Monte Carlo package, TurboRVB
most recent commit 4 months ago
M Sparc ⭐ 27
Matlab Simulation Package for Ab-initio Real-space Calculations
most recent commit 8 months ago
The 5 Most Depended On Electronic Structure Open Source Projects
Openfermion ⭐ 1,484
The electronic structure package for quantum computers.
dependent packages 6total releases 6latest release August 07, 2022most recent commit 11 days ago
Easyunfold ⭐ 26
Band structure unfolding made easy!
dependent packages 1total releases 6latest release November 17, 2023most recent commit 5 months agopypi easyunfold} Downloads
Vise ⭐ 16
VASP Integrated Supporting Environment
dependent packages 1total releases 49latest release January 04, 2023most recent commit 5 months agopypi vise} Downloads
Ntpoly ⭐ 18
A massively parallel library for computing the functions of sparse matrices.
dependent packages 1total releases 2latest release March 12, 2022most recent commit 4 months ago
The 10 Latest Releases In Electronic Structure Open Source Projects
Easyunfold ⭐ 26
Band structure unfolding made easy!
dependent packages 1total releases 6latest release November 17, 2023most recent commit 5 months agopypi easyunfold} Downloads
Pyqula ⭐ 59
Python library to compute different properties of quantum tight binding models in a lattice
total releases 56latest release October 24, 2023most recent commit 4 months ago
Vise ⭐ 16
VASP Integrated Supporting Environment
dependent packages 1total releases 49latest release January 04, 2023most recent commit 5 months agopypi vise} Downloads
Pysktb ⭐ 38
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
total releases 8latest release December 24, 2022most recent commit 8 months ago
Mopac ⭐ 96
Molecular Orbital PACkage
total releases 2latest release November 08, 2022most recent commit 4 months ago
Openfermion ⭐ 1,484
The electronic structure package for quantum computers.
dependent packages 6total releases 6latest release August 07, 2022most recent commit 11 days ago
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