Cost Estimation for Crystal Structure Prediction

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

This Floe estimates time and cost of various steps in the Crystal Structure Prediction

(CSP) protocol. Input can contain multiple molecules. Various heuristics are used to obtain approximate estimates of time and cost of each stage in the CSP protocol.

Promoted Parameters

Title in user interface (promoted name)

• Input molecules (in) type: data_source: Dataset containing input molecules.
• RMSD Threshold for Omega conformer generation (omega_rmsd_threshold) type: decimal: RMSD threshold for conformer duplicate removal

  Default: 0.5 , Max: 5.0
• Output Dataset with results (out) type: dataset_out: Output Dataset containing results of cost estimate calculations.

  Default: csp_cost_estimates