Top 9 density-functional-theory Open-Source Projects

nwchem

4 454 9.7 Fortran

NWChem: Open Source High-Performance Computational Chemistry
DFTK.jl

0 399 8.7 Julia

Density-functional toolkit
InfluxDB

www.influxdata.com sponsored

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nablaDFT

1 132 8.5 Python

nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
dftfe

1 98 9.5 C++

DFT-FE: Real-space DFT calculations using Finite Elements

Project mention: MATLAB Kernel for Jupyter Now Works on Windows | /r/matlab | 2023-06-27

For instance, I've got tons of open-source tools ( MOOSE, Dakota, Uintah, Firedrake, MUESLI, LAMMPS, DFT-FE ) that I use on my WSL that aren't really compatible with Windows. So I'd prefer (need?) to stay in WSL to produce the Jupyter notebooks with Matlab. I suppose I could probably install a Linux distro of Matlab on my WSL, but then I've got two installations of Matlab eating up disk-space.

feos

2 98 7.7 Rust

FeOs - A Framework for Equations of State and Classical Density Functional Theory
PythonCompphys

2 46 1.0 Jupyter Notebook

Some python workbooks with various topics from Computational Physics
jax_xc

1 39 6.5 Python

Exchange correlation functionals translated from libxc to jax
WorkOS

workos.com sponsored

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DFTAtom

3 22 4.7 C++

Density Functional Theory in real space, for atoms, LDA and LSDA (by aromanro)
DFTQuantumDot

3 22 5.4 C++

Density Functional Theory with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK

Project mention: Help making plot for experiment | /r/cpp_questions | 2023-06-02

In this one I used VTK to plot 3D data: https://github.com/aromanro/DFTQuantumDot

NOTE: The open source projects on this list are ordered by number of github stars. The number of mentions indicates repo mentiontions in the last 12 Months or since we started tracking (Dec 2020).