Automated QM Solubility

Computes Solubility by computing equilibrium sublimation thermodynamics with QM approach.

Promoted Parameters

  • out (dataset_out) : Resulting Dataset containing Solubility data.
    Default: dft_solubility
  • failure (dataset_out) : Failures of Solubility calculations.
    Default: failure
  • in (data_source) : Input Dataset for solubility calculations

Extra Required Parameters

  • Hit List Size (integer) : The desired size of the hit list.
    Default: 1 Min: 1
  • Energy tag for global minimum (Field Type: Float) : Energy tag for QM lattice energy in order to find the global minimum.
    Default: Unit Cell Energy with Absolute Strain (kcal/mol)
  • Switch (boolean) : This parameter controls whether records are sent to the ‘true’ or ‘false’ port
    Default: True
  • Hit List Size (integer) : The desired size of the hit list.
    Default: 1 Min: 1
  • Energy tag for global minimum (Field Type: Float) : Energy tag for room temperature lattice energy in order to find the global minimum.
    Default: Room Temperature Free Energy (kcal/mol)