Alternatives and similar repositories for mopac

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

• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆98Updated 2 months ago
• tblite / tblite
  Light-weight tight-binding framework
  ☆181Updated last month
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆200Updated 2 months ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆128Updated 3 years ago
• theochem / iodata
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.
  ☆153Updated last month
• duartegroup / autodE
  automated reaction profile generation
  ☆194Updated 2 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆126Updated 4 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).
  ☆124Updated 5 months ago
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆153Updated 2 months ago
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆128Updated last week
• crest-lab / crest
  CREST - A program for the automated exploration of low-energy molecular chemical space.
  ☆285Updated last month
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆113Updated last week
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆98Updated last month
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆110Updated 3 months ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆73Updated last year
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆64Updated last month
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆186Updated 2 months ago
• 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…
  ☆76Updated 7 months ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆128Updated 3 weeks ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆116Updated last month
• 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.
  ☆59Updated 6 months ago
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆74Updated 6 months ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆87Updated 2 years ago
• Isra3l / ligpargen
  ☆78Updated last year
• faccts / opi
  ORCA Python Interface
  ☆108Updated last week
• MolSSI / QCEngine
  Quantum chemistry program executor and IO standardizer (QCSchema).
  ☆196Updated this week
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆73Updated last year
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆87Updated this week
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆217Updated this week
• grimme-lab / xtb-python
  Python API for the extended tight binding program package
  ☆123Updated last year