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DFT-D4

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction.

13 followers
https://dftd4.readthedocs.io/

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dftd4 dftd4 Public

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Fortran 166 49
tad-dftd4 tad-dftd4 Public

PyTorch Autodiff DFT-D4 Implementation.

Python 14 4

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Showing 10 of 11 repositories

dftd4-feedstock Public Forked from conda-forge/dftd4-feedstock
A conda-smithy repository for dftd4.

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

Shell 0 BSD-3-Clause 6 0 0 Updated Nov 22, 2024
dftd4 Public
Generally Applicable Atomic-Charge Dependent London Dispersion Correction

dftd4/dftd4’s past year of commit activity

Fortran 166 LGPL-3.0 49 13 (1 issue needs help) 0 Updated Nov 20, 2024
tad-dftd4 Public
PyTorch Autodiff DFT-D4 Implementation.

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

Python 14 Apache-2.0 4 0 0 Updated Oct 29, 2024
cpp-d4 Public
C++ port of DFT-D4

dftd4/cpp-d4’s past year of commit activity

C++ 7 LGPL-3.0 9 1 1 Updated Sep 29, 2024
dftd4-fitset Public
Benchmark sets used in the parametrisation of the DFT-D4 method

dftd4/dftd4-fitset’s past year of commit activity

TeX 2 2 0 0 Updated Mar 31, 2023
dftd4-fit Public
Driver to combine dftd4 and minpack/nlopt for damping parameter optimization

dftd4/dftd4-fit’s past year of commit activity

Fortran 4 LGPL-3.0 2 0 0 Updated Mar 30, 2023
dftd4-python-feedstock Public Forked from conda-forge/dftd4-python-feedstock
A conda-smithy repository for dftd4-python.

dftd4/dftd4-python-feedstock’s past year of commit activity

1 BSD-3-Clause 3 0 0 Updated Jan 22, 2022
.github Public
Common resources for dftd4 organization

dftd4/.github’s past year of commit activity

0 0 0 0 Updated Nov 12, 2021
dftd4-fitdata Public

dftd4/dftd4-fitdata’s past year of commit activity

Awk 2 1 0 0 Updated Nov 7, 2021
dftd4_vasp Public archive
dftd4 interface for the VASP quantum chemistry code.

dftd4/dftd4_vasp’s past year of commit activity

Fortran 3 MIT 1 3 0 Updated Oct 6, 2021

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