Polymorph Filtering based on IEFF Energies (Part II’ of CSP Protocol: Filtering)¶
Category Paths
Solution-based/Formulation
Role-based/Formulation Scientist
Product-based/Crystal Structure Prediction
Task-based/Crystal Structure Prediction
Description
This Floe is a post process of step II in the CSP protocol, where a collection of crystal structures can be re-filtered based on energy window.
Promoted Parameters
Title in user interface (promoted name)
Deduplication Energy Window (crystal_filtering_energy_window) type: decimal: Energy window for top IEFF geometries to keep.Default: 5.0 Dataset with Failed Calculations (failure) type: dataset_out: Dataset containing records with failures.Default: failure Refiltering Strain Field (refilter_strain_field) type: Field Type: Float: Strain field for re-filtering, if different from original in collection, full energy will be recomputed.Default: Psi4 Strain Energy (kcal/mol) Dataset with top crystal packings (top_structures) type: dataset_out: Resulting dataset with all crystal structures within energy window of the global minimimum.Default: top_structures Dataset with unique conformers in top packings (unique_confs) type: dataset_out: Resulting dataset with all unique conformers in top IEFF crystal structures after rigid packing.Default: unique_confs