Automated QM Solubility

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

  • Solution-based/Formulation

  • Role-based/Formulation Scientist

  • Product-based/Crystal Structure Prediction

  • Task-based/Crystal Structure Prediction


Computes Solubility by computing equilibrium sublimation thermodynamics with QM approach.

Promoted Parameters

Title in user interface (promoted name)

  • Solubility failures (failure) type: dataset_out: Failures of Solubility calculations.
    Default: failure
  • Input for Solubility calculation (in) type: data_source: Input Dataset for solubility calculations
  • Output Dataset with equilibrium thermodynamic Solubility. (out) type: dataset_out: Resulting Dataset containing Solubility data.
    Default: dft_solubility