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The Top 23 Quantum Chemistry Electronic Structure Open Source Projects

Open source projects categorized as Quantum Chemistry Electronic Structure
Categories > Electronic Structure
Categories > Science > Quantum Chemistry
Openfermion ⭐ 1,463
The electronic structure package for quantum computers.
dependent packages 6total releases 6most recent commit a month 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 3 months ago
Best Of Atomistic Machine Learning ⭐ 203
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
most recent commit 3 months ago
Mopac ⭐ 96
Molecular Orbital PACkage
total releases 2most recent commit 3 months ago
Openfermion Psi4 ⭐ 66
OpenFermion plugin to interface with the electronic structure package Psi4.
total releases 1most recent commit 2 years ago
Openfermion Pyscf ⭐ 62
OpenFermion plugin to interface with the electronic structure package PySCF.
total releases 1most recent commit 3 years ago
Openfermion Projectq ⭐ 55
Plugin for OpenFermion which supports circuit compilation using ProjectQ.
most recent commit 6 years 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 5 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
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 4 months ago
Gqcp ⭐ 29
The Ghent Quantum Chemistry Package for electronic structure calculations
most recent commit 5 months ago
Theodore Qc ⭐ 25
TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
total releases 10most recent commit 7 months ago
Scialgs.jl ⭐ 24
Fundamental scientific algorithms in Julia
most recent commit 2 years ago
Quack ⭐ 20
QuAcK: a software for emerging quantum electronic structure methods
most recent commit 3 months ago
Ntpoly ⭐ 18
A massively parallel library for computing the functions of sparse matrices.
dependent packages 1total releases 2most recent commit 3 months ago
Openrdm ⭐ 16
An open-source library for reduced-density matrix-based analysis and computation
most recent commit a year ago
Quante.jl ⭐ 14
Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2
most recent commit 3 years ago
Atomistic Software ⭐ 14
Tracking citations of atomistic simulation engines
most recent commit 3 months ago
Donofsw ⭐ 13
Donostia Natural Orbital Functional Software
most recent commit a year ago
Pseudopotentiallibrary ⭐ 12
Repository for PseudopotentialLibrary.org website and database
most recent commit 3 months ago
Look4bas ⭐ 5
Interactively search for Gaussian basis sets
most recent commit 5 years ago
Molsturm ⭐ 5
A modular electronic structure theory code
most recent commit 6 years ago
The 2 Most Depended On Quantum Chemistry Electronic Structure Open Source Projects
Openfermion ⭐ 1,463
The electronic structure package for quantum computers.
dependent packages 6total releases 6latest release August 07, 2022most recent commit a month ago
Ntpoly ⭐ 18
A massively parallel library for computing the functions of sparse matrices.
dependent packages 1total releases 2latest release March 12, 2022most recent commit 3 months ago
The 6 Latest Releases In Quantum Chemistry Electronic Structure Open Source Projects
Mopac ⭐ 96
Molecular Orbital PACkage
total releases 2latest release November 08, 2022most recent commit 3 months ago
Openfermion ⭐ 1,463
The electronic structure package for quantum computers.
dependent packages 6total releases 6latest release August 07, 2022most recent commit a month ago
Ntpoly ⭐ 18
A massively parallel library for computing the functions of sparse matrices.
dependent packages 1total releases 2latest release March 12, 2022most recent commit 3 months ago
Openfermion Pyscf ⭐ 62
OpenFermion plugin to interface with the electronic structure package PySCF.
total releases 1latest release February 21, 2022most recent commit 3 years ago
Openfermion Psi4 ⭐ 66
OpenFermion plugin to interface with the electronic structure package Psi4.
total releases 1latest release November 30, 2021most recent commit 2 years ago
Theodore Qc ⭐ 25
TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
total releases 10latest release July 14, 2021most recent commit 7 months ago
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