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
Description
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