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
  ☆71Updated 3 weeks ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆115Updated 2 years ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆88Updated 4 months ago
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆105Updated this week
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆193Updated 8 months ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆59Updated 9 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆55Updated 3 weeks ago
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆170Updated 3 weeks ago
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆141Updated 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…
  ☆66Updated this week
• tblite / tblite
  Light-weight tight-binding framework
  ☆106Updated last week
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆164Updated 3 weeks ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆72Updated last year
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆82Updated this week
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆46Updated last week
• crest-lab / crest
  CREST - A program for the automated exploration of low-energy molecular chemical space.
  ☆217Updated last week
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆58Updated 6 months ago
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Nerual Network Models for chemistry
  ☆112Updated this week
• duartegroup / autodE
  automated reaction profile generation
  ☆174Updated this week
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆77Updated 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…
  ☆71Updated 3 weeks ago
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆69Updated 6 months ago
• Isra3l / ligpargen
  ☆61Updated 2 months ago
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆96Updated this week
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆157Updated 4 months ago
• grimme-lab / xtb_docs
  ☆34Updated last week
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆109Updated last month
• MolSSI / QCPortal
  A client interface to the QCArchive Project (read-only image of QCFractal)
  ☆35Updated last year
• m3g / packmol
  Packmol - Initial configurations for molecular dynamics simulations
  ☆246Updated this week
• theochem / iodata
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.
  ☆135Updated 5 months ago