Alternatives and similar repositories for molcalc

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

• zorkzou / UniMoVib

  View on GitHub
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Jul 28, 2025Updated 6 months ago
• cyllab / CalcUS

  View on GitHub
  Quantum Chemistry Web Platform
  ☆71Nov 12, 2025Updated 3 months ago
• ferchault / APDFT

  View on GitHub
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Jul 6, 2023Updated 2 years ago
• chemreps / chemreps

  View on GitHub
  Implementation of various machine learning representations for molecules
  ☆25Jan 7, 2022Updated 4 years ago
• eljost / thermoanalysis

  View on GitHub
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆33Oct 21, 2024Updated last year
• smutao / PyVibMS

  View on GitHub
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆44Oct 8, 2025Updated 4 months ago
• jeanwsr / pyNOF

  View on GitHub
  Natural-orbital Functional based on PySCF
  ☆10Aug 27, 2024Updated last year
• BlauGroup / mrnet

  View on GitHub
  Mr. Network is a python reaction-network for molecular systems
  ☆11Jun 22, 2022Updated 3 years ago
• pyscf / dmrgscf

  View on GitHub
  DMRG and DMRGSCF
  ☆15Mar 8, 2024Updated last year
• cp-paw / cp-paw

  View on GitHub
  Main repository for the CP-PAW code
  ☆11Nov 4, 2025Updated 3 months ago
• mojaie / kiwiii

  View on GitHub
  (inactive) A web application client for chemical data analysis and visualization.
  ☆17Jun 22, 2022Updated 3 years ago
• duartegroup / molfunc

  View on GitHub
  fast functionalisation of molecules
  ☆39Nov 8, 2021Updated 4 years ago
• cyllab / ccinput

  View on GitHub
  Computational Chemistry Input Generator
  ☆51Updated this week
• molsturm / molsturm

  View on GitHub
  A modular electronic structure theory code
  ☆21Aug 11, 2018Updated 7 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
• VeloxChem / vlxman

  View on GitHub
  Website documentation for the VeloxChem program.
  ☆15Oct 21, 2025Updated 3 months ago
• CrawfordGroup / MLQM

  View on GitHub
  Machine-learning quantum mechanics
  ☆10Sep 17, 2020Updated 5 years ago
• QChASM / AaronTools.py

  View on GitHub
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆55Feb 5, 2026Updated last week
• patonlab / pyQRC

  View on GitHub
  Quick Reaction Coordinate: normal mode displacement of transition structures
  ☆39Jan 25, 2026Updated 3 weeks ago
• fevangelista / CHEM331-PhysicalChemistryI

  View on GitHub
  CHEM331 - Physical Chemistry I
  ☆11Dec 4, 2017Updated 8 years ago
• radi0sus / orca_ir

  View on GitHub
  Plots IR spectra from from ORCA output files
  ☆22Oct 2, 2024Updated last year
• patonlab / GoodVibes

  View on GitHub
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆153Nov 19, 2025Updated 2 months ago
• kzfm / pygamess

  View on GitHub
  GAMESS wrapper for Python
  ☆47Nov 14, 2025Updated 3 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
• smparker / molecular-blender

  View on GitHub
  blend molecules!
  ☆39Oct 13, 2025Updated 4 months ago
• Liu-group / AutoSolvate

  View on GitHub
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆58Jan 21, 2026Updated 3 weeks ago
• MolSSI / QCElemental

  View on GitHub
  Periodic table, physical constants, and molecule parsing for quantum chemistry.
  ☆180Updated this week
• simonmb / fragmentation_algorithm_paper

  View on GitHub
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Feb 15, 2022Updated 4 years ago
• lukasturcani / stk

  View on GitHub
  A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …
  ☆281Jan 4, 2026Updated last month
• SinaMostafanejad / OpenRDM

  View on GitHub
  An open-source library for reduced-density matrix-based analysis and computation
  ☆20Apr 2, 2023Updated 2 years ago
• UFParLab / aces4

  View on GitHub
  Parallel Computational Chemistry Application
  ☆18Aug 31, 2017Updated 8 years ago
• openrsp / openrsp

  View on GitHub
  OpenRSP: open-ended response theory.
  ☆16Aug 16, 2020Updated 5 years ago
• SCM-NV / qmflows

  View on GitHub
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆52Feb 1, 2024Updated 2 years ago
• jensengroup / xyz2mol

  View on GitHub
  Converts an xyz file to an RDKit mol object
  ☆295Jan 22, 2025Updated last year
• molmod / molmod

  View on GitHub
  MolMod is a collection of molecular modelling tools for python.
  ☆60Feb 21, 2024Updated last year
• smutao / LModeA-nano

  View on GitHub
  calculate chemical bond strength in solids, surfaces and molecules
  ☆24Sep 6, 2025Updated 5 months ago
• orbkit / orbkit

  View on GitHub
  A Toolbox for Post-Processing Quantum Chemical Wavefunction Data
  ☆99Jul 24, 2021Updated 4 years ago
• cclib / cclib

  View on GitHub
  Parsers and algorithms for computational chemistry logfiles
  ☆388Feb 5, 2026Updated last week
• cgrambow / AutomaticReactionDiscovery

  View on GitHub
  Using quantum chemical computation to find important reactions without requiring human intuition.
  ☆18May 9, 2018Updated 7 years ago