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