Repositories list

• dftd4

  Public
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction

  Fortran

  •

  GNU Lesser General Public License v3.0

  •55•22•0•0•Updated Aug 15, 2025Aug 15, 2025

• ptb

  Public
  Density matrix (P) tight-binding (TB)

  tight-bindingcomputational-chemistryquantum-chemistry

  Fortran

  •4•8•1•0•Updated Aug 15, 2025Aug 15, 2025

• multicharge

  Public
  Electronegativity equilibration model for atomic partial charges

  computational-chemistry

  Fortran

  •

  Apache License 2.0

  •16•19•0•1•Updated Aug 15, 2025Aug 15, 2025

• g-xtb

  Public
  Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).

  dftsqm

  GNU General Public License v3.0

  •6•96•1•0•Updated Aug 12, 2025Aug 12, 2025

• tad-dftd3

  Public
  PyTorch Autodiff DFT-D3 Implementation.

  Python

  •

  Apache License 2.0

  •7•0•0•0•Updated Aug 12, 2025Aug 12, 2025

• mpgrep

  Public
  Python script using the Materials Project REST API to compound and structure data from the Materials Project database, based on a given list of IDs.

  Python

  •

  MIT License

  •0•0•0•0•Updated Aug 12, 2025Aug 12, 2025

• tad-dftd4

  Public
  PyTorch Autodiff DFT-D4 Implementation.

  Python

  •

  Apache License 2.0

  •4•0•0•0•Updated Aug 12, 2025Aug 12, 2025

• dxtb

  Public
  Efficient And Fully Differentiable Extended Tight-Binding

  automatic-differentiationpytorchtight-binding+ 2computational-chemistryquantum-chemistry

  Python

  •

  Apache License 2.0

  •20•100•4•1•Updated Aug 12, 2025Aug 12, 2025

• CENSO

  Public
  CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

  computational-chemistryquantum-chemistrynmr-spectroscopy+ 1optical-rotation

  Python

  •

  GNU Lesser General Public License v3.0

  •14•30•4•0•Updated Aug 11, 2025Aug 11, 2025

• dxtb-feedstock

  Public
  A conda-smithy repository for dxtb.

  BSD 3-Clause "New" or "Revised" License

  •2•0•0•0•Updated Aug 10, 2025Aug 10, 2025

• tad-multicharge

  Public
  PyTorch Autodiff Multicharge (Classical Charge Models).

  Python

  •

  Apache License 2.0

  •1•0•0•0•Updated Aug 6, 2025Aug 6, 2025

• benchmark-IHD302

  Public
  IHD302: Inorganic Heterocycle Dimerizations https://doi.org/10.1039/D3CP06217A

  Shell

  •

  Other

  •0•0•0•0•Updated Aug 4, 2025Aug 4, 2025

• tad-mctc

  Public
  PyTorch Automatic Differentiation Utility for "tad" Projects.

  Python

  •

  Apache License 2.0

  •1•0•0•0•Updated Aug 3, 2025Aug 3, 2025

• mctc-lib

  Public
  Modular computation tool chain library

  computational-chemistry

  Fortran

  •

  Apache License 2.0

  •20•19•6•1•Updated Aug 2, 2025Aug 2, 2025

• xtb

  Public
  Semiempirical Extended Tight-Binding Program Package

  tight-bindingcomputational-chemistryquantum-chemistry+ 2force-fieldatomistic-simulations

  Fortran

  •

  GNU Lesser General Public License v3.0

  •169•684•135•11•Updated Aug 1, 2025Aug 1, 2025

• QCxMS

  Public
  Quantum mechanic mass spectrometry calculation program

  Fortran

  •

  GNU Lesser General Public License v3.0

  •25•4•0•0•Updated Aug 1, 2025Aug 1, 2025

• xtb_docs

  Public
  tight-bindingcomputational-chemistryquantum-chemistry

  Python

  •

  Creative Commons Attribution Share Alike 4.0 International

  •39•35•15•2•Updated Jul 30, 2025Jul 30, 2025

• crest

  Public
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

  Fortran

  •

  GNU Lesser General Public License v3.0

  •50•36•0•0•Updated Jul 28, 2025Jul 28, 2025

• qc2-teaching

  Public
  Resources for teaching quantum chemistry courses in Bonn

  learningfortranteaching+ 3quantum-chemistryeducationalfortran-tutorial

  Fortran

  •

  Creative Commons Attribution Share Alike 4.0 International

  •15•41•3•0•Updated Jul 23, 2025Jul 23, 2025

• QCxMS2

  Public
  Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration

  Fortran

  •

  GNU Lesser General Public License v3.0

  •6•19•3•0•Updated Jul 10, 2025Jul 10, 2025

• QCxMS2-CID-data

  Public
  QCxMS2-CID-data

  GNU General Public License v3.0

  •0•1•0•0•Updated Jul 9, 2025Jul 9, 2025

• MindlessGen

  Public
  Mindless molecule generator in a Python package.

  Python

  •

  Apache License 2.0

  •6•39•14•1•Updated Jun 27, 2025Jun 27, 2025

• NCI-Atlas---minfinder-Script

  Public
  A python3 script to evaluate methods on the NCI Atlas Test sets

  Python

  •1•0•0•0•Updated Jun 16, 2025Jun 16, 2025

• OMol25-driver

  Public
  Driver for the OMol25 MLIP.

  Python

  •

  Apache License 2.0

  •0•5•0•0•Updated Jun 16, 2025Jun 16, 2025

• GMTKN55

  Public
  Database for main group thermochemistry, kinetics and noncovalent interactions (GMTKN55)

  Python

  •0•5•0•0•Updated Jun 11, 2025Jun 11, 2025

• raman_vib_analysis

  Public
  A python3 to analyse normal modes of Orca/TM Raman calculations

  Python

  •2•0•0•0•Updated Jun 11, 2025Jun 11, 2025

• confrankplus

  Public
  ConfRank+: Extending Conformer Ranking to Charged Molecules

  machine-learningpytorchcomputational-chemistry+ 14chemoinformaticscrestorganic-chemistrycensoaseconformer-scoringatomistic-machine-learning+ 7

  Python

  •

  Other

  •1•4•0•0•Updated Jun 6, 2025Jun 6, 2025

• qvSZP

  Public
  Tool for setting up an ORCA calculation using the atom-in-molecule adaptive q-vSZP basis set.

  Fortran

  •

  GNU General Public License v3.0

  •3•8•0•0•Updated Jun 4, 2025Jun 4, 2025

• benchmark-LNCI16

  Public
  A benchmark set for non-covalent interaction energies of very large structures (up to 2000 atoms) | Please read the README.md carefully

  2•4•0•1•Updated May 26, 2025May 26, 2025

• molecularGSM

  Public
  code for single-ended and double-ended molecular GSM

  C++

  •

  MIT License

  •31•2•0•0•Updated May 17, 2025May 17, 2025