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’ portDefault: 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)