PyTorch Autodiff Implementations by @grimme-lab

All

12 repositories

tad-dftd4
Public
PyTorch Autodiff DFT-D4 Implementation.
automatic-differentiation pytorch quantum-chemistry
Python
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Apache License 2.0
•4•0•0•0•Updated Oct 29, 2024Oct 29, 2024
tad-libcint
Public
PyTorch-based C-Interface for Integrals.
C
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Apache License 2.0
•0•2•0•0•Updated Oct 28, 2024Oct 28, 2024
tad-multicharge
Public
PyTorch Autodiff Multicharge (Classical Charge Models).
automatic-differentiation pytorch quantum-chemistry
Python
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Apache License 2.0
•1•0•0•1•Updated Oct 28, 2024Oct 28, 2024
tad-mctc
Public
PyTorch Automatic Differentiation Utility for "tad" Projects.
automatic-differentiation pytorch quantum-chemistry
Python
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Apache License 2.0
•1•2•0•1•Updated Oct 28, 2024Oct 28, 2024
tad-dftd3
Public
PyTorch Autodiff DFT-D3 Implementation.
automatic-differentiation pytorch quantum-chemistry
Python
•
Apache License 2.0
•6•0•0•0•Updated Oct 17, 2024Oct 17, 2024
dxtb
Public
Efficient And Fully Differentiable Extended Tight-Binding
Python
•
Apache License 2.0
•11•0•0•0•Updated Aug 14, 2024Aug 14, 2024
libcint
Public
general GTO integrals for quantum chemistry
C
•
Apache License 2.0
•75•0•0•0•Updated Jun 28, 2024Jun 28, 2024
tad-dftd4-feedstock
Public
A conda-smithy repository for tad-dftd4.
BSD 3-Clause "New" or "Revised" License
•2•0•0•0•Updated Apr 26, 2024Apr 26, 2024
tad-dftd3-feedstock
Public
A conda-smithy repository for tad-dftd3.
BSD 3-Clause "New" or "Revised" License
•2•0•0•0•Updated Apr 26, 2024Apr 26, 2024
tad-multicharge-feedstock
Public
A conda-smithy repository for tad-multicharge.
BSD 3-Clause "New" or "Revised" License
•2•0•0•0•Updated Apr 26, 2024Apr 26, 2024
tad-mctc-feedstock
Public
A conda-smithy repository for tad-mctc.
BSD 3-Clause "New" or "Revised" License
•2•0•0•0•Updated Apr 22, 2024Apr 22, 2024
.github
Public
Profile README
0•0•0•0•Updated Dec 19, 2023Dec 19, 2023