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dftd4 Public Forked fromdftd4/dftd4
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
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Fortran 19LGPL-3.0 52 0 0 UpdatedMar 17, 2025
mstore Public
Molecular structure store for testing
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Fortran 5Apache-2.0 7 0 0 UpdatedMar 17, 2025
mctc-lib Public
Modular computation tool chain library
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Fortran 17Apache-2.0 19 6 1 UpdatedMar 17, 2025
xtb Public
Semiempirical Extended Tight-Binding Program Package
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Fortran 629LGPL-3.0 155 146 12 UpdatedMar 17, 2025
dxtb Public
Efficient And Fully Differentiable Extended Tight-Binding
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Python 84Apache-2.0 14 3 (1 issue needs help) 0 UpdatedMar 14, 2025
CPCM-X Public
Extended conductor-like polarizable continuum solvation model
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Fortran 18LGPL-3.0 8 4 0 UpdatedMar 13, 2025
xtb_docs Public
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Python 34CC-BY-SA-4.0 39 15 (1 issue needs help) 1 UpdatedMar 12, 2025
multicharge Public
Electronegativity equilibration model for atomic partial charges
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Fortran 15Apache-2.0 18 1 2 UpdatedMar 12, 2025
numsa Public
Solvent accessible surface area calculation
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Fortran 17LGPL-3.0 8 0 0 UpdatedMar 12, 2025
tad-mctc Public Forked fromtad-mctc/tad-mctc
PyTorch Automatic Differentiation Utility for "tad" Projects.
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Python0Apache-2.0 1 0 0 UpdatedMar 9, 2025