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@dftd3

DFT-D3

Consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D)

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  1. simple-dftd3 simple-dftd3 Public

    Library first implementation of the D3 dispersion correction

    Fortran 55 28

  2. tad-dftd3 tad-dftd3 Public

    PyTorch Autodiff DFT-D3 Implementation.

    Python 15 6

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