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DFT-D4

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction.

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

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dftd4 dftd4 Public

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Fortran 148 42
tad-dftd4 tad-dftd4 Public

PyTorch Autodiff DFT-D4 Implementation.

Python 7 3

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Showing 10 of 11 repositories

tad-dftd4 Public
PyTorch Autodiff DFT-D4 Implementation.

Python 7 Apache-2.0 3 0 0 Updated Jun 11, 2024
dftd4-feedstock Public Forked from conda-forge/dftd4-feedstock
A conda-smithy repository for dftd4.

Shell 0 BSD-3-Clause 6 0 0 Updated May 13, 2024
cpp-d4 Public
C++ port of DFT-D4

C++ 6 LGPL-3.0 8 1 1 Updated Apr 24, 2024
dftd4 Public
Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Fortran 148 LGPL-3.0 42 19 (1 issue needs help) 1 Updated Mar 27, 2024
dftd4-fitset Public
Benchmark sets used in the parametrisation of the DFT-D4 method

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

Fortran 5 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.

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

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

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

Fortran 3 MIT 1 3 0 Updated Oct 6, 2021

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