Related Works

xTB

The main xTB Fortran code can be found at

xtb:

Semiempirical Extended Tight-Binding Program Package

For an alternative implementation with a strong focus on library use, interfacing and interoperability, also check out

tblite:

Light-weight tight-binding framework implemented in Fortran with Python bindings

PyTorch Autodiff Projects

All PyTorch-based re-implementations required for dxtb can be found as standalone libraries at tad-mctc.

tad-mctc:

PyTorch Autodiff Utility Library

tad-multicharge:

PyTorch Autodiff Implementation of Classical Charge Models.

tad-dftd3:

PyTorch Autodiff Implementation of DFT-D3

tad-dftd4:

PyTorch Autodiff Implementation of DFT-D4

tad-libcint:

PyTorch-based C-Interface for Integrals.