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    88 repositories

    • dxtb

      Public
      Efficient And Fully Differentiable Extended Tight-Binding
      automatic-differentiationpytorchtight-bindingcomputational-chemistryquantum-chemistry
      Python
      •
      Apache License 2.0
      •19•104•4•2•Updated Oct 27, 2025Oct 27, 2025

    • flexisol

      Public
      Flexible solvation benchmark and analysis tool for evaluating (implicit) solvation models on the large and conformationally flexible molecules.
      benchmarkimplicitsolvationconformerstautomersimplicit-solvationsolvation-model
      Python
      •
      MIT License
      •0•3•0•0•Updated Oct 27, 2025Oct 27, 2025

    • CENSO

      Public
      CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
      workflowcomputational-chemistryquantum-chemistrynmr-spectroscopyuv-visoptical-rotation
      Python
      •
      GNU Lesser General Public License v3.0
      •13•30•6•0•Updated Oct 25, 2025Oct 25, 2025

    • xtb_docs

      Public
      tight-bindingcomputational-chemistryquantum-chemistry
      Python
      •
      Creative Commons Attribution Share Alike 4.0 International
      •38•36•15•2•Updated Oct 23, 2025Oct 23, 2025

    • tad-dftd3

      Public
      PyTorch Autodiff DFT-D3 Implementation.
      Python
      •
      Apache License 2.0
      •9•1•0•0•Updated Oct 21, 2025Oct 21, 2025

    • tad-dftd4

      Public
      PyTorch Autodiff DFT-D4 Implementation.
      Python
      •
      Apache License 2.0
      •4•0•0•0•Updated Oct 21, 2025Oct 21, 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•44•0•0•Updated Oct 15, 2025Oct 15, 2025

    • dftd4

      Public
      Generally Applicable Atomic-Charge Dependent London Dispersion Correction
      Fortran
      •
      GNU Lesser General Public License v3.0
      •57•21•0•0•Updated Sep 18, 2025Sep 18, 2025

    • multicharge

      Public
      Electronegativity equilibration model for atomic partial charges
      computational-chemistrycharge-model
      Fortran
      •
      Apache License 2.0
      •17•20•0•3•Updated Sep 18, 2025Sep 18, 2025

    • GMTKN55

      Public
      Database for main group thermochemistry, kinetics and noncovalent interactions (GMTKN55)
      Python
      •
      Other
      •0•7•0•0•Updated Sep 17, 2025Sep 17, 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
      •5•21•3•0•Updated Sep 5, 2025Sep 5, 2025

    • xtb-feedstock

      Public
      A conda-smithy repository for xtb.
      Shell
      •
      BSD 3-Clause "New" or "Revised" License
      •7•1•0•0•Updated Sep 4, 2025Sep 4, 2025

    • mctc-lib

      Public
      Modular computation tool chain library
      computational-chemistry
      Fortran
      •
      Apache License 2.0
      •22•19•7•1•Updated Sep 4, 2025Sep 4, 2025

    • tmer2

      Public
      Turbomole energy reader number 2
      Fortran
      •0•0•0•0•Updated Sep 1, 2025Sep 1, 2025

    • ptb

      Public
      Density matrix (P) tight-binding (TB)
      tight-bindingcomputational-chemistryquantum-chemistry
      Fortran
      •5•8•1•0•Updated Sep 1, 2025Sep 1, 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•0•Updated Aug 28, 2025Aug 28, 2025

    • chronusq_public

      Public
      The public repository of the Chronus Quantum (ChronusQ) Software Package
      C++
      •
      Other
      •7•0•0•0•Updated Aug 26, 2025Aug 26, 2025

    • simple-dftd3

      Public
      reimplementation of the DFT-D3 program
      Fortran
      •
      GNU Lesser General Public License v3.0
      •33•0•0•0•Updated Aug 25, 2025Aug 25, 2025

    • DRACO

      Public
      Dynamic Radii Adjustment for COntinuum Solvation
      Fortran
      •
      GNU General Public License v3.0
      •2•14•3•0•Updated Aug 22, 2025Aug 22, 2025

    • QCxMS2-CID-data

      Public
      QCxMS2-CID-data
      0•1•0•0•Updated Aug 19, 2025Aug 19, 2025

    • ExchCXX

      Public
      Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++
      C++
      •
      Other
      •21•1•0•0•Updated Aug 18, 2025Aug 18, 2025

    • GauXC

      Public
      GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory (KS-DFT) on heterogenous architectures.
      C++
      •
      Other
      •26•1•0•0•Updated Aug 18, 2025Aug 18, 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•109•3•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

    • 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
      •2•0•0•0•Updated Aug 3, 2025Aug 3, 2025

    • xtb

      Public
      Semiempirical Extended Tight-Binding Program Package
      tight-bindingcomputational-chemistryquantum-chemistryforce-fieldatomistic-simulations
      Fortran
      •
      GNU Lesser General Public License v3.0
      •178•715•144•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