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@tad-mctc

PyTorch Autodiff Implementations by @grimme-lab

Collection of fully differentiable versions of projects from the Grimme group

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  1. dxtb dxtb Public

    Forked from grimme-lab/dxtb

    Efficient And Fully Differentiable Extended Tight-Binding

    Python

  2. tad-mctc tad-mctc Public

    PyTorch Automatic Differentiation Utility for "tad" Projects.

    Python 2 1

  3. tad-dftd3 tad-dftd3 Public

    Forked from dftd3/tad-dftd3

    PyTorch Autodiff DFT-D3 Implementation.

    Python

  4. tad-dftd4 tad-dftd4 Public

    Forked from dftd4/tad-dftd4

    PyTorch Autodiff DFT-D4 Implementation.

    Python

  5. tad-multicharge tad-multicharge Public

    PyTorch Autodiff Multicharge (Classical Charge Models).

    Python 1

  6. tad-libcint tad-libcint Public

    PyTorch-based C-Interface for Integrals.

    C 2

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