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semiempirical-methods
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Molecular Orbital PACkage
- Updated
Mar 6, 2025 - Fortran
A collection of Nerual Network Models for chemistry
deep-learningdftchemistrymodelscomputational-chemistryneural-networkschargeqm-mmsemiempirical-methodsmachine-learning-density-functional-theorymachine-learning-molecular-force-field
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Apr 4, 2025
SEMIEMP:Open source code for semiempirical qunatum chemistry calculations
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Dec 25, 2020 - Fortran
Mirror of pDynamo computational chemistry library
pythonstructural-biologycythonprotein-structuremolecular-dynamicsdensity-functional-theorycomputational-chemistrymolecular-dynamics-simulationquantum-chemistrymolecular-modelingsemiempirical-methodsqmmmmolecular-dynamics-library
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Sep 10, 2019 - Python
Supplementary material for DOI:10.1080/00268970701598089
quantum-chemistryspectrasemiempirical-methodsharmonic-analysisvibrational-spectravibrational-frequenciessemiempirical-parametrizationmolecular-orbitalsmndo
- Updated
Jun 16, 2023 - Awk
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