Polymorph Filtering Based on IEFF Energies (Part II’ of CSP Protocol: Filtering)

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 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)

  • Collection containing IEFF Energies (collection) type: collection_source: Collections to emit shards from
  • 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
  • Strain Field (refilter_strain_field) type: Field Type: Float: Strain Field
    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