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COSMO-RS COSMO-RS COSMO-RS
  • Installation
    • Windows
    • Linux
    • MacOS
    • Package manager Install optional components
  • Tutorials
    • Getting started
    • All tutorials
  • AMS Driver
    • Geometry and System
    • Geometry Optimization
    • Molecular Dynamics
    • Nudged Elastic Band (NEB)
    • PES Exploration
    • PES Scan, Linear Transit
    • Transition State Search
    • Vibrational Spectroscopy
  • Engines
    • ADF Molecular DFT
    • BAND Periodic DFT
    • DFTB Semi-empirical
    • ForceField AMBER, UFF, APPLE&P...
    • GFNFF Force field
    • Hybrid QM/MM and mixed methods
    • ML Potential Machine Learning potentials
    • MOPAC Semi-empirical
    • Quantum ESPRESSO Periodic DFT
    • VASP Periodic DFT
    • ReaxFF Reactive force field
    • ASE engine Use any ASE calculator
  • Meso/Macro
    • COSMO-RS Thermodynamic properties of fluids
    • Bumblebee OLED device modeling
    • Microkinetics
    • Zacros Kinetic Monte Carlo
  • Tools
    • GUI Graphical User Interface
    • ParAMS Parametrization tool
    • Simple Active Learning On-the-fly training of ML
    • OLED Deposition and Properties Multiscale OLED modeling
    • Reactions Discovery Automatic reaction-discovery workflow
    • ACE Reaction Network Generation of reaction networks
    • Conformers Conformers generation
    • MD Trajectory Analysis Analysis of MD trajectories
    • ChemTraYzer2 Detect reactions from MD simulations
    • Utilities Various utility tools
  • Scripting
    • Python Scripting Examples Examples for Python scripting
    • PLAMS Python Library for Automating Molecular Simulations
    • amspython Python stack shipped with AMS
    • pyCRS Python Scripting with COSMO-RS
    • SCM Base Library Python library with core modules
    • reactmap Atom mapping between reactants and products
    • Command-line tools
    • ASE calculator
    • pyZacros Python Library Zacros (Kinetic Monte Carlo)
  • AMS2026.1
  • Other versions
  • COSMO-RS
  • Index
  • General
  • COSMO-RS, COSMO-SAC, UNIFAC
    • COSMO-RS theory
    • COSMO-SAC 2013-ADF, 2016-ADF, DHB-ADF
    • UNIFAC theory
    • Calculation of properties
  • COSMO result files
    • ADF COSMO calculation
    • ADFCRS-2018 Database
    • ADFCRS-POLYMERS-2019 Database
    • FastSigma: a QSPR method to estimate COSMO sigma-profiles
    • MOPAC COSMO calculation
  • The COSMO-RS program
    • Running the COSMO-RS program
    • COSMO-RS and COSMO-SAC parameters
    • Compounds
    • Temperature
    • Pressure
    • Molar fractions and mass fraction
    • Properties
    • Analysis
    • Other inputs
  • Polymers with COSMO-RS(-SAC)
  • Pitzer-Debye-Hückel long-range electrostatic correction
  • The UNIFAC program
    • Compound Input
    • Program Input
    • Templates
  • Pure compound property prediction
  • Solvent Optimization
  • Python Scripting with COSMO-RS
    • pyCRS: a python wrapper for thermodynamic calculation
      • General Information
      • Overview
      • API
        • Database
        • CRSManager
        • PropPred
        • FastSigma
        • Input
        • Output
        • Molecule
    • Python scripting for COSMO-RS with PLAMS
    • Examples for pyCRS/PLAMS
      • pyCRS : Basic usage for Database and CRSManager
      • pyCRS : Conformer usage for Database and CRSManager
      • pyCRS : Basic usage for PropPred and FastSigma
      • Examples using PLAMS
      • Advanced scripting examples with PLAMS/pyCRS
        • Changing the default parameters or re-parameterizing the COSMO-RS/-SAC methods
        • Solubility screening for solid solute
        • Screening for cocrystals
        • Regression of NRTL parameters
        • Automated screening of ionic liquids
        • Calculating and estimating sigma profiles
        • Sigma Moments
        • Eutectic systems
        • Binodal and Spinodal Curves
        • Distribution of species in multispecies calculations
        • Automated pKa calculation
  • Command Line Scripting with COSMO-RS
    • AMSprep: construct an ADF COSMO results file
    • CRSprep: generate (multiple) COSMO-RS jobs
    • AMSreport: generate report
    • KF utilities for COSMO-RS
    • Scripting Examples
  • Required Citations
  • Keywords
  • FAQ
  1. Documentation /
  2. COSMO-RS /
  3. Python Scripting with COSMO-RS /
  4. pyCRS: a python wrapper for thermodynamic calculation

pyCRS: a python wrapper for thermodynamic calculation¶

  • General Information
  • Overview
  • API
    • Database
    • CRSManager
    • PropPred
    • FastSigma
    • Input
    • Output
    • Molecule
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