Alternatives and similar repositories for avogenerators

Users that are interested in avogenerators are comparing it to the libraries listed below

• pritampanda15 / wxDragon

  View on GitHub
  Automated DFT Input File Generator using wxDragon
  ☆15Sep 21, 2023Updated 2 years ago
• advancesoftcorp / espresso

  View on GitHub
  Compiled binaries and sources of Quantum ESPRESSO, redistributed by AdvanceSoft Corp.
  ☆28Aug 29, 2025Updated 5 months ago
• nlesc-nano / swan

  View on GitHub
  Statistical models to predict new materials
  ☆14May 9, 2023Updated 2 years ago
• QEF / qeschema

  View on GitHub
  ☆17May 29, 2024Updated last year
• OpenChemistry / molecules

  View on GitHub
  Common molecule fragments for visualization in Avogadro
  ☆17Feb 6, 2026Updated last week
• lmmentel / chemtools

  View on GitHub
  Python tools for quantum chemical calculations
  ☆21Jan 19, 2024Updated 2 years ago
• leelasd / OPLS-AAM

  View on GitHub
  Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files
  ☆15Oct 21, 2015Updated 10 years ago
• Gressling / examples

  View on GitHub
  Examples for the book 'Data Science in Chemistry', ISBN: 978-3-11-062939-2, Published: 23 Nov 2020
  ☆16Dec 26, 2021Updated 4 years ago
• Chengcheng-Xiao / VASP_LOL

  View on GitHub
  VASP - Localized Orbital Locator + Electron Localizability Indicator
  ☆18Dec 18, 2022Updated 3 years ago
• geem-lab / pnictogen

  View on GitHub
  ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages
  ☆17Aug 28, 2019Updated 6 years ago
• beangoben / dataDrivenChemistry

  View on GitHub
  AC 209 Data Science Final project - A data driven, Quantum Mechanical understanding of Chemistry AKA Trying to make sense of 134k quantum…
  ☆18Jun 23, 2015Updated 10 years ago
• bhimmetoglu / RoboBohr

  View on GitHub
  Machine learning framework for electronic structure prediction of molecules
  ☆19Sep 5, 2017Updated 8 years ago
• QEF / postqe

  View on GitHub
  ☆20Aug 10, 2023Updated 2 years ago
• 3dmol / jupyterlab_3Dmol

  View on GitHub
  JupyterLab extension for py3Dmol
  ☆22Jan 2, 2022Updated 4 years ago
• arohl / gdis

  View on GitHub
  A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures
  ☆46Jun 26, 2025Updated 7 months ago
• tommason14 / autochem

  View on GitHub
  Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.
  ☆24Apr 27, 2025Updated 9 months ago
• doncamilom / BOLLaMa

  View on GitHub
  ☆27Aug 4, 2024Updated last year
• patonlab / Kinisot

  View on GitHub
  Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
  ☆23Dec 19, 2023Updated 2 years ago
• aoterodelaroza / nciplot

  View on GitHub
  Non-covalent index plots in molecular systems.
  ☆20Sep 6, 2017Updated 8 years ago
• sozykinsa / GUI4dft

  View on GitHub
  GUI4dft - first free SIESTA oriented GUI
  ☆28Jan 25, 2026Updated 2 weeks ago
• aspuru-guzik-group / xtb-gaussian

  View on GitHub
  A wrapper to run xtb inside Gaussian.
  ☆26Aug 18, 2020Updated 5 years ago
• lileir / mms2plot

  View on GitHub
  Visualization of multiple tandem mass spectrometry data
  ☆10Jun 15, 2020Updated 5 years ago
• dceresoli / ce-tddft

  View on GitHub
  Real-time TDDFT for Quantum-Espresso
  ☆24Jun 22, 2023Updated 2 years ago
• brettbode / wxmacmolplt

  View on GitHub
  wxMacMolPlt is a graphical user interface principally for the GAMESS program
  ☆31Jan 3, 2024Updated 2 years ago
• Sassafrass6 / PAOFLOW

  View on GitHub
  Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)
  ☆24Jan 26, 2024Updated 2 years ago
• brhr-iwao / CP2K_for_Windows

  View on GitHub
  CP2K binaries for 32/64 bit Windows
  ☆30Jan 12, 2026Updated last month
• AMOS-ss16-proj3 / amos-ss16-proj3

  View on GitHub
  Repository for the wireshark plugin development project of the AMOS 16 course
  ☆10Jan 6, 2017Updated 9 years ago
• patonlab / wSterimol

  View on GitHub
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆32Jun 21, 2022Updated 3 years ago
• QMatSuite / QMatSuite

  View on GitHub
  Quantum Visualization Interacting Toolkit for Ab-initio Simulations
  ☆75Feb 7, 2026Updated last week
• qboxcode / qbox-public

  View on GitHub
  Qbox public repository
  ☆37Apr 24, 2025Updated 9 months ago
• panwarp / PyL3dMD

  View on GitHub
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆32Jul 1, 2024Updated last year
• polyluxus / tools-for-g16.bash

  View on GitHub
  A collection of tools for the help with Gaussian 16.
  ☆34Jan 20, 2020Updated 6 years ago
• MRChemSoft / mrchem

  View on GitHub
  MultiResolution Chemistry
  ☆40Updated this week
• AK-Kleemiss / NoSpherA2

  View on GitHub
  Software to calculate atomic scattering factors and properties for Quantum Crystallography
  ☆13Updated this week
• jvermaas / LigninBuilder

  View on GitHub
  VMD Plugin and associated scripts to build lignin structures from topological specifications
  ☆17Jul 17, 2025Updated 6 months ago
• Ayeshmadu / QM40_dataset_for_ML

  View on GitHub
  QM40 is a QMx type of dataset which includes 150K molecules optimized from B3LYP/6-31G(2df,p) level of theory in the Gaussian16 with QM p…
  ☆20Mar 25, 2025Updated 10 months ago
• Mostafa-sh / psp-converter

  View on GitHub
  Pseudopotential converter from upf to psp8
  ☆11Jan 25, 2023Updated 3 years ago
• NYSCF / monoqlo_release

  View on GitHub
  Public release of Monoqlo Python code
  ☆10Apr 19, 2022Updated 3 years ago
• uglymol / uglymol

  View on GitHub
  Macromolecular viewer for crystallographers (WebGL)
  ☆40Aug 8, 2025Updated 6 months ago