Repositories list

• 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-states+ 3td-dftspin-flipnonlinear-response

  Fortran

  •

  GNU Lesser General Public License v3.0

  •13•37•0•0•Updated Feb 21, 2025Feb 21, 2025

• tad-dftd4

  Public
  PyTorch Autodiff DFT-D4 Implementation.

  Python

  •

  Apache License 2.0

  •4•0•0•0•Updated Feb 21, 2025Feb 21, 2025

• xtb

  Public
  Semiempirical Extended Tight-Binding Program Package

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

  Fortran

  •

  GNU Lesser General Public License v3.0

  •151•620•168•10•Updated Feb 20, 2025Feb 20, 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

• tad-mctc

  Public
  PyTorch Automatic Differentiation Utility for "tad" Projects.

  Python

  •

  Apache License 2.0

  •1•0•0•0•Updated Feb 18, 2025Feb 18, 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

• dxtb

  Public
  Efficient And Fully Differentiable Extended Tight-Binding

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

  Python

  •

  Apache License 2.0

  •12•82•3•0•Updated Feb 16, 2025Feb 16, 2025

• tad-dftd3

  Public
  PyTorch Autodiff DFT-D3 Implementation.

  Python

  •

  Apache License 2.0

  •6•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

  •17•15•1•0•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

  •45•30•0•0•Updated Feb 14, 2025Feb 14, 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

  •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

  •51•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

• CPCM-X

  Public
  Extended conductor-like polarizable continuum solvation model

  Fortran

  •

  GNU Lesser General Public License v3.0

  •7•18•3•0•Updated Feb 9, 2025Feb 9, 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•12•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

• xtb-feedstock

  Public
  A conda-smithy repository for xtb.

  Shell

  •

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

  •7•1•0•0•Updated Nov 25, 2024Nov 25, 2024