Alternatives and similar repositories for cclib

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

• crest-lab / crest
  CREST - A program for the automated exploration of low-energy molecular chemical space.
  ☆292Updated last month
• psi4 / psi4numpy
  Combining Psi4 and Numpy for education and development.
  ☆386Updated 2 years ago
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆223Updated 2 weeks ago
• grimme-lab / xtb
  Semiempirical Extended Tight-Binding Program Package
  ☆745Updated last week
• m3g / packmol
  Packmol - Initial configurations for molecular dynamics simulations
  ☆338Updated last week
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆237Updated last week
• lukasturcani / stk
  A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …
  ☆281Updated last month
• openmopac / mopac
  Molecular Orbital PACkage
  ☆167Updated 2 months ago
• tmpchem / computational_chemistry
  Files used in TMP Chem videos on computational chemistry
  ☆240Updated 5 years ago
• MolSSI / QCElemental
  Periodic table, physical constants, and molecule parsing for quantum chemistry.
  ☆180Updated last week
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆291Updated 3 months ago
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆187Updated 2 months ago
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆202Updated this week
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆379Updated 2 weeks ago
• plumed / plumed2
  Development version of plumed 2
  ☆479Updated 2 weeks ago
• hjkgrp / molSimplify
  molSimplify code
  ☆210Updated last week
• mosdef-hub / mbuild
  A hierarchical, component based molecule builder
  ☆206Updated last week
• giacomomarchioro / PyEnergyDiagrams
  This is a simple script to plot energy profile diagrams using Python and matplotlib.
  ☆179Updated 6 months ago
• duartegroup / autodE
  automated reaction profile generation
  ☆196Updated 2 weeks ago
• i-pi / i-pi
  i-PI: a universal force engine
  ☆285Updated last week
• ParmEd / ParmEd
  Parameter/topology editor and molecular simulator
  ☆446Updated 3 weeks ago
• jewettaij / moltemplate
  A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
  ☆311Updated 2 months ago
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆186Updated 3 weeks ago
• dftbplus / dftbplus
  DFTB+ general package for performing fast atomistic simulations
  ☆412Updated this week
• SINGROUP / dscribe
  DScribe is a python package for creating machine learning descriptors for atomistic systems.
  ☆457Updated 4 months ago
• MolSSI / cookiecutter-cms
  Python-centric Cookiecutter for Molecular Computational Chemistry Packages
  ☆445Updated last month
• weisscharlesj / SciCompforChemists
  Scientific Computing for Chemists with Python is a free book for teaching basic coding skills to chemists using Python, Jupyter notebooks…
  ☆309Updated 3 weeks ago
• mdtraj / mdtraj
  An open library for the analysis of molecular dynamics trajectories
  ☆693Updated this week
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆153Updated 2 months ago
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆232Updated 2 weeks ago