Repositories list

• CENSO

  Public
  CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

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

  Python

  •

  GNU General Public License v3.0

  •10•26•6•2•Updated Nov 22, 2024Nov 22, 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 22, 2024Nov 22, 2024

• homebrew-qc

  Public
  Brew formulas for xtb and related quantum chemistry programs

  computational-chemistryquantum-chemistryhomebrew-tap

  Ruby

  •

  BSD 2-Clause "Simplified" License

  •5•6•4•1•Updated Nov 22, 2024Nov 22, 2024

• QCxMS

  Public
  Quantum mechanic mass spectrometry calculation program

  Fortran

  •

  GNU Lesser General Public License v3.0

  •22•4•0•0•Updated Nov 20, 2024Nov 20, 2024

• dftd4

  Public
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction

  Fortran

  •

  GNU Lesser General Public License v3.0

  •49•20•0•0•Updated Nov 20, 2024Nov 20, 2024

• gcp

  Public
  Geometrical Counter-Poise Correction

  computational-chemistrycounterpoisefortran-package-manager

  Fortran

  •

  GNU Lesser General Public License v3.0

  •7•11•11•3•Updated Nov 19, 2024Nov 19, 2024

• MindlessGen

  Public
  Mindless molecule generator in a Python package.

  Python

  •

  Apache License 2.0

  •3•20•18•0•Updated Nov 18, 2024Nov 18, 2024

• dxtb-feedstock

  Public
  A conda-smithy repository for dxtb.

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

  •2•0•0•0•Updated Nov 18, 2024Nov 18, 2024

• xtb-feedstock

  Public
  A conda-smithy repository for xtb.

  Shell

  •

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

  •7•0•0•0•Updated Nov 17, 2024Nov 17, 2024

• simple-dftd3

  Public
  reimplementation of the DFT-D3 program

  Fortran

  •

  GNU Lesser General Public License v3.0

  •28•0•0•0•Updated Nov 17, 2024Nov 17, 2024

• censo-feedstock

  Public
  A conda-smithy repository for censo.

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

  •3•0•0•0•Updated Nov 16, 2024Nov 16, 2024

• qcxms-feedstock

  Public
  A conda-smithy repository for qcxms.

  Shell

  •

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

  •3•0•0•0•Updated Nov 15, 2024Nov 15, 2024

• xtb_docs

  Public
  tight-bindingcomputational-chemistryquantum-chemistry

  Python

  •

  Creative Commons Attribution Share Alike 4.0 International

  •36•35•15•1•Updated Nov 15, 2024Nov 15, 2024

• xtb

  Public
  Semiempirical Extended Tight-Binding Program Package

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

  Fortran

  •

  GNU Lesser General Public License v3.0

  •148•591•172•5•Updated Nov 15, 2024Nov 15, 2024

• mctc-lib

  Public
  Modular computation tool chain library

  computational-chemistry

  Fortran

  •

  Apache License 2.0

  •18•16•6•1•Updated Nov 10, 2024Nov 10, 2024

• multicharge

  Public
  Electronegativity equilibration model for atomic partial charges

  computational-chemistry

  Fortran

  •

  Apache License 2.0

  •14•13•3•1•Updated Nov 8, 2024Nov 8, 2024

• dxtb

  Public
  Efficient And Fully Differentiable Extended Tight-Binding

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

  Python

  •

  Apache License 2.0

  •11•71•2•2•Updated Oct 30, 2024Oct 30, 2024

• wp12-teaching

  Public
  Resources for teaching quantum chemistry courses in Bonn

  Batchfile

  •

  Creative Commons Attribution Share Alike 4.0 International

  •0•4•0•0•Updated Oct 30, 2024Oct 30, 2024

• tad-dftd4

  Public
  PyTorch Autodiff DFT-D4 Implementation.

  Python

  •

  Apache License 2.0

  •4•0•0•0•Updated Oct 29, 2024Oct 29, 2024

• 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•5•0•0•Updated Oct 23, 2024Oct 23, 2024

• tad-dftd3

  Public
  PyTorch Autodiff DFT-D3 Implementation.

  Python

  •

  Apache License 2.0

  •6•0•0•0•Updated Oct 21, 2024Oct 21, 2024

• tad-mctc

  Public
  PyTorch Automatic Differentiation Utility for "tad" Projects.

  Python

  •

  Apache License 2.0

  •1•0•0•0•Updated Oct 21, 2024Oct 21, 2024

• tad-multicharge

  Public
  PyTorch Autodiff Multicharge (Classical Charge Models).

  Python

  •

  Apache License 2.0

  •1•0•0•0•Updated Oct 14, 2024Oct 14, 2024

• 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

  •42•28•0•0•Updated Oct 12, 2024Oct 12, 2024

• CPCM-X

  Public
  Extended conductor-like polarizable continuum solvation model

  Fortran

  •

  GNU Lesser General Public License v3.0

  •7•18•4•4•Updated Oct 4, 2024Oct 4, 2024

• benchmark-solvMPCONF196

  Public
  Geometries of the solvMPCONF196 benchmark set https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27248

  Shell

  •0•1•0•0•Updated Sep 19, 2024Sep 19, 2024

• DipCONFS-DipCONFL

  Public
  Geometries and electronic properties of the DipCONFS benchmark and DipCONFL data set.

  benchmarkdatasetcomputational-chemistry

  0•0•0•0•Updated Sep 12, 2024Sep 12, 2024

• GFN-FF_Ln_An

  Public
  This repository is dedicated to the publication "Fast and Robust Modeling of Lanthanide- and Actinide-Containing Complexes, Biomolecules, and Molecular Crystals with the extended GFN-FF model".

  Python

  •0•1•1•0•Updated Sep 10, 2024Sep 10, 2024

• xtb-python

  Public
  Python API for the extended tight binding program package

  tight-bindingcomputational-chemistryquantum-chemistry

  Python

  •

  GNU Lesser General Public License v3.0

  •30•102•33•3•Updated Sep 3, 2024Sep 3, 2024

• confrank

  Public
  ConfRank - Enhancing conformer ranking using pairwise training

  Python

  •

  Other

  •0•3•0•0•Updated Aug 22, 2024Aug 22, 2024