Comparison with other DFT-D3 implementations

This DFT-D3 reimplementation was created as a spin-off from the dftd4 and xtb project, to provide an easier to use API, improve the parallel performance and get a fast build of the DFT-D3 project. It is however not the only project providing an implementation of DFT-D3, many forks of the original reference implementation and some reimplementations are currently available.

A non-comprehensive list of DFT-D3 implementations is provided here:

repository	license	APIs	notes
dftd3	GPL-1.0	Fortran	reference implementation
dftd3/simple-dftd3	LGPL-3.0	Fortran, C, Python
dftbplus/dftd3-lib	GPL-1.0	Fortran	patched fork
ehermes/ased3	LGPL-3.0	Python	f2py, ASE
pfnet-research/torch-dftd	MIT	Python	torch
cuanto/libdftd3	GPL-3.0	Fortran, Python	ctypes, pyscf
cresset-group/dftd3	GPL-1.0	Fortran	patched fork
loriab/dftd3	GPL-1.0	Fortran	patched fork, Windows
f3rmion/dftd3	GPL-1.0	Fortran	patched fork
bobbypaton/pydftd3	MIT	Python	Gaussian

Many more versions are probably around or redistributed in various quantum chemistry programs.

Users of this library

A list of projects currently using this DFT-D3 implementation is given here.

tblite: (since 0.1.0)

Light-weight tight-binding framework

DFTB+: (since 21.2)

General package for performing fast atomistic calculations

DFT-FE:

Real-space DFT calculations using Finite Elements

QCEngine: (WIP)

Quantum chemistry program executor and IO standardizer. For current status see qcegine#343

Siesta: (WIP)

A first-principles materials simulation code using DFT. For current status see siesta!70

If your project is using s-dftd3 feel free to add your project to this list.