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- PyTorch Autodiff DFT-D4 Implementation.
- C++ port of DFT-D4
dftd4
PublicGenerally Applicable Atomic-Charge Dependent London Dispersion Correction- Driver to combine dftd4 and minpack/nlopt for damping parameter optimization
.github
Publicdftd4_vasp
Public archivedftd4-artwork
Public