Releases: dftd3/tad-dftd3
Releases · dftd3/tad-dftd3
Torch autodiff DFT-D3 version 0.0.2
Changelog
- fix dimensions of reference C6 coefficients
- add helper routine for masking
- ensure autodiff w.r.t. positions works
Full Changelog: v0.0.1...v0.0.2
Initial version of torch autodiff DFT-D3
Implemented features:
- batched processing of geometry inputs
- pairwise rational damping function of the Becke–Johnson scheme
- atom-resolved dispersion energies
- support for autodiff w.r.t. damping parameters and positions