Alternatives and similar repositories for mopac

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

• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆122Updated last month
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆126Updated 2 years ago
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆189Updated last month
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆90Updated 3 months ago
• tblite / tblite
  Light-weight tight-binding framework
  ☆165Updated 2 months ago
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆151Updated last month
• duartegroup / autodE
  automated reaction profile generation
  ☆189Updated 2 months ago
• theochem / iodata
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.
  ☆137Updated this week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆120Updated last month
• crest-lab / crest
  CREST - A program for the automated exploration of low-energy molecular chemical space.
  ☆275Updated 2 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆104Updated this week
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆184Updated 3 months ago
• grimme-lab / g-xtb
  Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
  ☆109Updated 2 months ago
• Isra3l / ligpargen
  ☆74Updated 10 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆63Updated this week
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆213Updated last year
• mosdef-hub / foyer
  A package for atom-typing as well as applying and disseminating forcefields
  ☆135Updated last week
• zorkzou / Molden2AIM
  Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
  ☆57Updated 3 months ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆115Updated 4 months ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆113Updated this week
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆74Updated 5 months ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆91Updated last week
• faccts / opi
  ORCA Python Interface
  ☆92Updated last week
• nutjunkie / IQmol
  IQmol is an open source molecular editor and visualization package
  ☆106Updated 2 years ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆71Updated last year
• akohlmey / topotools
  VMD plugin for manipulating topology information
  ☆40Updated 4 months ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆70Updated last year
• hjkgrp / molSimplify
  molSimplify code
  ☆198Updated this week
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆86Updated last year
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆108Updated last week