Torch-DFTD

torch-dftd is a Python library providing a PyTorch implementation of the DFT-D2 and DFT-D3 dispersion correction models for quantum chemistry calculations. It leverages PyTorch's automatic differentiation capabilities to efficiently compute energies, forces, and virials. The library is currently at version 0.5.3, released on March 11, 2026. While it has seen recent updates, its GitHub repository indicates that it is "not actively maintained".