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PyTorch Autodiff Implementations by @grimme-lab

Collection of fully differentiable versions of projects from the Grimme group

2 followers
Germany
https://www.chemie.uni-bonn.de/grimme/de
@GrimmeLab

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tad-mctc tad-mctc Public

PyTorch Automatic Differentiation Utility for "tad" Projects.

Python
tad-multicharge tad-multicharge Public

PyTorch Autodiff Multicharge (Classical Charge Models).

Python
tad-dftd3 tad-dftd3 Public

Forked from dftd3/tad-dftd3

PyTorch Autodiff DFT-D3 Implementation.

Python
tad-dftd4 tad-dftd4 Public

Forked from dftd4/tad-dftd4

PyTorch Autodiff DFT-D4 Implementation.

Python

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Showing 10 of 11 repositories

tad-dftd3 Public Forked from dftd3/tad-dftd3
PyTorch Autodiff DFT-D3 Implementation.

tad-mctc/tad-dftd3’s past year of commit activity

Python 0 Apache-2.0 5 0 0 Updated Jun 29, 2024
tad-libcint Public
PyTorch-based C-Interface for Integrals.

tad-mctc/tad-libcint’s past year of commit activity

C 0 Apache-2.0 0 0 0 Updated Jun 28, 2024
libcint Public Forked from sunqm/libcint
general GTO integrals for quantum chemistry

tad-mctc/libcint’s past year of commit activity

C 0 Apache-2.0 76 0 0 Updated Jun 28, 2024
tad-dftd4 Public Forked from dftd4/tad-dftd4
PyTorch Autodiff DFT-D4 Implementation.

tad-mctc/tad-dftd4’s past year of commit activity

Python 0 Apache-2.0 3 0 0 Updated Jun 27, 2024
tad-multicharge Public
PyTorch Autodiff Multicharge (Classical Charge Models).

tad-mctc/tad-multicharge’s past year of commit activity

Python 0 Apache-2.0 0 0 0 Updated Jun 26, 2024
tad-mctc Public
PyTorch Automatic Differentiation Utility for "tad" Projects.

tad-mctc/tad-mctc’s past year of commit activity

Python 0 Apache-2.0 0 0 0 Updated Jun 26, 2024
tad-dftd4-feedstock Public Forked from conda-forge/tad-dftd4-feedstock
A conda-smithy repository for tad-dftd4.

tad-mctc/tad-dftd4-feedstock’s past year of commit activity

0 BSD-3-Clause 2 0 0 Updated Apr 26, 2024
tad-dftd3-feedstock Public Forked from conda-forge/tad-dftd3-feedstock
A conda-smithy repository for tad-dftd3.

tad-mctc/tad-dftd3-feedstock’s past year of commit activity

0 BSD-3-Clause 2 0 0 Updated Apr 26, 2024
tad-multicharge-feedstock Public Forked from conda-forge/tad-multicharge-feedstock
A conda-smithy repository for tad-multicharge.

tad-mctc/tad-multicharge-feedstock’s past year of commit activity

0 BSD-3-Clause 2 0 0 Updated Apr 26, 2024
tad-mctc-feedstock Public Forked from conda-forge/tad-mctc-feedstock
A conda-smithy repository for tad-mctc.

tad-mctc/tad-mctc-feedstock’s past year of commit activity

0 BSD-3-Clause 2 0 0 Updated Apr 22, 2024

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