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DFT-D3

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

11 followers
https://dftd3.readthedocs.io

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simple-dftd3 simple-dftd3 Public

Library first implementation of the D3 dispersion correction

Fortran 53 26
tad-dftd3 tad-dftd3 Public

PyTorch Autodiff DFT-D3 Implementation.

Python 15 6

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Showing 4 of 4 repositories

simple-dftd3 Public
Library first implementation of the D3 dispersion correction

dftd3/simple-dftd3’s past year of commit activity

Fortran 53 LGPL-3.0 26 7 (1 issue needs help) 0 Updated Nov 2, 2024
tad-dftd3 Public
PyTorch Autodiff DFT-D3 Implementation.

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

Python 15 Apache-2.0 6 0 1 Updated Oct 28, 2024
simple-dftd3-feedstock Public Forked from conda-forge/simple-dftd3-feedstock
A conda-smithy repository for simple-dftd3.

dftd3/simple-dftd3-feedstock’s past year of commit activity

Shell 0 BSD-3-Clause 4 0 0 Updated Sep 22, 2024
dftd3-python-feedstock Public Forked from conda-forge/dftd3-python-feedstock
A conda-smithy repository for dftd3-python.

dftd3/dftd3-python-feedstock’s past year of commit activity

Shell 0 BSD-3-Clause 4 0 0 Updated Sep 21, 2024

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dispersion-correction quantum-chemistry

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