Alternatives and similar repositories for CAOS

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

• jhrmnn / pyberny
  Molecular structure optimizer
  ☆117Updated 2 years ago
• OpenSourceMolecularModeling / OpenSourceMolecularModeling.github.io
  Catalog of Open Source Molecular Modeling Projects
  ☆99Updated 3 months ago
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆87Updated 2 years ago
• selimsami / qforce
  ☆58Updated last month
• TinkerTools / tinker
  Tinker: Software Tools for Molecular Design
  ☆140Updated this week
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆110Updated 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…
  ☆72Updated this week
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆97Updated 10 months ago
• ipudu / SCFpy
  🎉 Simple restricted Hartree-Fock code in Python
  ☆36Updated 6 years ago
• michellab / Sire
  Sire Molecular Simulations Framework
  ☆95Updated last year
• TinkerTools / tinker9
  Tinker9: Next Generation of Tinker with GPU Support
  ☆51Updated last year
• mosdef-hub / foyer
  A package for atom-typing as well as applying and disseminating forcefields
  ☆128Updated this week
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆75Updated last week
• tmpchem / computational_chemistry
  Files used in TMP Chem videos on computational chemistry
  ☆227Updated 5 years ago
• Dannnno / Chemistry
  Simulation of organic chemistry reactions has been moved here
  ☆16Updated 9 years ago
• ReactionMechanismGenerator / ARC
  ARC - Automatic Rate Calculator
  ☆45Updated this week
• choderalab / perses
  Experiments with expanded ensembles to explore chemical space
  ☆192Updated 3 months ago
• cinfony / cinfony
  Simplified and standard interface to a number of cheminformatics toolkits
  ☆87Updated last year
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 9 months ago
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆59Updated this week
• patonlab / FullMonte
  Automated Monte Carlo Conformational Searching with Python
  ☆17Updated 4 years ago
• Ianiusha / Uselfuls_Scripts
  python scripts useful to users of computational chemistry software
  ☆41Updated 2 years ago
• duartegroup / autodE
  automated reaction profile generation
  ☆179Updated last week
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆74Updated last year
• peverati / ACCDB
  A Computational Chemistry DataBase
  ☆40Updated 3 years ago
• MolSSI / QCSchema
  A Schema for Quantum Chemistry
  ☆99Updated 2 years ago
• mcocdawc / chemcoord
  A python module for manipulating cartesian and internal coordinates.
  ☆78Updated last month
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆148Updated 3 weeks ago
• mosdef-hub / mbuild
  A hierarchical, component based molecule builder
  ☆192Updated this week
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆41Updated last year