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    74 repositories

    • tad-mctc

      Public
      PyTorch Automatic Differentiation Utility for "tad" Projects.
      Python
      •
      Apache License 2.0
      •1•0•0•0•Updated Mar 9, 2025Mar 9, 2025

    • dxtb

      Public
      Efficient And Fully Differentiable Extended Tight-Binding
      automatic-differentiationpytorchtight-bindingcomputational-chemistryquantum-chemistry
      Python
      •
      Apache License 2.0
      •14•84•4•0•Updated Mar 7, 2025Mar 7, 2025

    • xtb

      Public
      Semiempirical Extended Tight-Binding Program Package
      tight-bindingcomputational-chemistryquantum-chemistryforce-fieldatomistic-simulations
      Fortran
      •
      GNU Lesser General Public License v3.0
      •152•625•168•11•Updated Mar 6, 2025Mar 6, 2025

    • tad-dftd4

      Public
      PyTorch Autodiff DFT-D4 Implementation.
      Python
      •
      Apache License 2.0
      •4•0•0•0•Updated Mar 5, 2025Mar 5, 2025

    • tad-dftd3

      Public
      PyTorch Autodiff DFT-D3 Implementation.
      Python
      •
      Apache License 2.0
      •6•0•0•0•Updated Mar 5, 2025Mar 5, 2025

    • SI-EEQ_BC

      Public
      Supporting Information for the bond capacitor-inspired EEQ model (EEQ_{BC}) publication.
      Python
      •
      GNU General Public License v3.0
      •0•1•0•0•Updated Mar 4, 2025Mar 4, 2025

    • CPCM-X

      Public
      Extended conductor-like polarizable continuum solvation model
      Fortran
      •
      GNU Lesser General Public License v3.0
      •7•18•4•0•Updated Mar 3, 2025Mar 3, 2025

    • std2

      Public
      std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DFT, and SF-Xs-TD-DFT)
      computational-chemistryquantum-chemistryexcited-statestd-dftspin-flipnonlinear-response
      Fortran
      •
      GNU Lesser General Public License v3.0
      •13•37•0•0•Updated Feb 21, 2025Feb 21, 2025

    • xtb_docs

      Public
      tight-bindingcomputational-chemistryquantum-chemistry
      Python
      •
      Creative Commons Attribution Share Alike 4.0 International
      •38•34•15•2•Updated Feb 20, 2025Feb 20, 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
      3•2•0•0•Updated Feb 20, 2025Feb 20, 2025

    • MindlessGen

      Public
      Mindless molecule generator in a Python package.
      Python
      •
      Apache License 2.0
      •4•22•15•1•Updated Feb 19, 2025Feb 19, 2025

    • mctc-lib

      Public
      Modular computation tool chain library
      computational-chemistry
      Fortran
      •
      Apache License 2.0
      •19•17•6•1•Updated Feb 17, 2025Feb 17, 2025

    • tad-multicharge

      Public
      PyTorch Autodiff Multicharge (Classical Charge Models).
      Python
      •
      Apache License 2.0
      •1•0•0•0•Updated Feb 16, 2025Feb 16, 2025

    • multicharge

      Public
      Electronegativity equilibration model for atomic partial charges
      computational-chemistry
      Fortran
      •
      Apache License 2.0
      •18•15•1•1•Updated Feb 15, 2025Feb 15, 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
      •46•30•0•0•Updated Feb 14, 2025Feb 14, 2025

    • CENSO

      Public
      CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
      computational-chemistryquantum-chemistrynmr-spectroscopyoptical-rotation
      Python
      •
      GNU Lesser General Public License v3.0
      •12•27•5•2•Updated Feb 14, 2025Feb 14, 2025

    • dftd4

      Public
      Generally Applicable Atomic-Charge Dependent London Dispersion Correction
      Fortran
      •
      GNU Lesser General Public License v3.0
      •52•19•0•0•Updated Feb 14, 2025Feb 14, 2025

    • ptb

      Public
      Density matrix (P) tight-binding (TB)
      tight-bindingcomputational-chemistryquantum-chemistry
      Fortran
      •4•7•1•0•Updated Feb 10, 2025Feb 10, 2025

    • newspecmatch

      Public
      A small tool for the quantitativ comparison of IR spectra.
      Fortran
      •
      GNU General Public License v3.0
      •4•4•0•0•Updated Feb 6, 2025Feb 6, 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
      •3•10•1•0•Updated Feb 4, 2025Feb 4, 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•7•0•0•Updated Feb 3, 2025Feb 3, 2025

    • QCxMS2-data

      Public
      Data of spectra calculations with QCxMS2
      GNU General Public License v3.0
      •0•0•0•0•Updated Jan 21, 2025Jan 21, 2025

    • DRACO

      Public
      Dynamic Radii Adjustment for COntinuum Solvation
      Fortran
      •
      GNU General Public License v3.0
      •2•13•3•0•Updated Jan 16, 2025Jan 16, 2025

    • molecularGSM

      Public
      code for single-ended and double-ended molecular GSM
      C++
      •
      MIT License
      •30•2•0•0•Updated Jan 10, 2025Jan 10, 2025

    • dxtb-feedstock

      Public
      A conda-smithy repository for dxtb.
      BSD 3-Clause "New" or "Revised" License
      •2•0•0•0•Updated Jan 2, 2025Jan 2, 2025

    • simple-dftd3

      Public
      reimplementation of the DFT-D3 program
      Fortran
      •
      GNU Lesser General Public License v3.0
      •30•0•0•0•Updated Dec 20, 2024Dec 20, 2024

    • censo-feedstock

      Public
      A conda-smithy repository for censo.
      BSD 3-Clause "New" or "Revised" License
      •3•0•0•0•Updated Dec 17, 2024Dec 17, 2024

    • confrank

      Public
      ConfRank - Enhancing conformer ranking using pairwise training
      Python
      •
      Other
      •0•6•0•0•Updated Dec 17, 2024Dec 17, 2024

    • NumgradPy

      Public
      Calculates numerical derivates with ORCA for given input files - currently set up for use with the qvSZP input generator.
      dftderivativespython
      Python
      •
      GNU General Public License v3.0
      •1•1•0•0•Updated Dec 12, 2024Dec 12, 2024

    • 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 Nov 28, 2024Nov 28, 2024