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The Top 23 Density Functional Theory Open Source Projects

Open source projects categorized as Density Functional Theory
Categories > Density Functional Theory
Nwchem ⭐ 442
NWChem: Open Source High-Performance Computational Chemistry
total releases 1most recent commit 4 months ago
Dftk.jl ⭐ 382
Density-functional toolkit
most recent commit 4 months ago
Dftbplus ⭐ 294
DFTB+ general package for performing fast atomistic simulations
total releases 6most recent commit 4 months ago
Best Of Atomistic Machine Learning ⭐ 203
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
most recent commit 5 months ago
Abinit ⭐ 189
The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.
total releases 6most recent commit a year ago
Deeph Pack ⭐ 161
Deep neural networks for density functional theory Hamiltonian.
most recent commit 5 months ago
Sisl ⭐ 159
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
dependent packages 4total releases 44most recent commit 4 months agopypi sisl} Downloads
Quick ⭐ 118
QUICK: A GPU-enabled ab intio quantum chemistry software package
most recent commit 8 months ago
Nabladft ⭐ 117
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
most recent commit 5 months ago
Sirius ⭐ 112
Domain specific library for electronic structure calculations
total releases 9most recent commit 4 months ago
Pwdft.jl ⭐ 104
Plane wave density functional theory using Julia programming language
most recent commit 4 months ago
Abipy ⭐ 103
Open-source library for analyzing the results produced by ABINIT
dependent packages 4total releases 15most recent commit 5 months agopypi abipy} Downloads
Dftfe ⭐ 91
DFT-FE: Real-space DFT calculations using Finite Elements
most recent commit 4 months ago
Feos ⭐ 85
FeOs - A Framework for Equations of State and Classical Density Functional Theory
dependent packages 6total releases 14most recent commit 5 months agocargo feos-core} Downloads
Espresso ⭐ 77
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
most recent commit 5 months ago
Macrodensity ⭐ 75
Python package to analyse electron density & electrostatic potential grids
most recent commit 5 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
Mala ⭐ 56
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
total releases 2most recent commit 5 months ago
Dqc ⭐ 52
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
dependent packages 1total releases 1most recent commit 2 years agopypi dqc} Downloads
Isicle ⭐ 49
In silico chemical library engine for high-accuracy chemical property prediction
most recent commit 6 months ago
Thermo_pw ⭐ 47
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
most recent commit 5 months ago
P4vasp ⭐ 46
p4vasp, the VASP Visualization Tool
most recent commit 5 years ago
Pslibrary ⭐ 46
A library of ultrasoft and PAW pseudopotentials
total releases 1most recent commit 2 years ago
The 6 Most Depended On Density Functional Theory Open Source Projects
Feos ⭐ 85
FeOs - A Framework for Equations of State and Classical Density Functional Theory
dependent packages 6total releases 14latest release November 23, 2023most recent commit 5 months agocargo feos-core} Downloads
Sisl ⭐ 159
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
dependent packages 4total releases 44latest release November 07, 2023most recent commit 4 months agopypi sisl} Downloads
Abipy ⭐ 103
Open-source library for analyzing the results produced by ABINIT
dependent packages 4total releases 15latest release August 29, 2023most recent commit 5 months agopypi abipy} Downloads
Dqc ⭐ 52
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
dependent packages 1total releases 1latest release May 30, 2021most recent commit 2 years agopypi dqc} 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 Density Functional Theory Open Source Projects
Feos ⭐ 85
FeOs - A Framework for Equations of State and Classical Density Functional Theory
dependent packages 6total releases 14latest release November 23, 2023most recent commit 5 months agocargo feos-core} Downloads
Sisl ⭐ 159
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
dependent packages 4total releases 44latest release November 07, 2023most recent commit 4 months agopypi sisl} Downloads
Abipy ⭐ 103
Open-source library for analyzing the results produced by ABINIT
dependent packages 4total releases 15latest release August 29, 2023most recent commit 5 months agopypi abipy} Downloads
Dfttoolbox ⭐ 33
A toolbox for quickly build inputs and analyze results of DFT codes
total releases 10latest release August 23, 2023most recent commit 9 months ago
Mrchem ⭐ 24
MultiResolution Chemistry
total releases 4latest release September 27, 2022most recent commit 5 months ago
Nwchem ⭐ 442
NWChem: Open Source High-Performance Computational Chemistry
total releases 1latest release August 31, 2022most recent commit 4 months ago
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