Loose quantum optimization of crystal structures (Part III of CSP Protocol)

This Floe is the third part of the CSP protocol developed by OpenEye. It inputs an array of crystal structures and QM loosly optimizes them. Our approach is based on dimer expansion of crystal energy, which allows massive parallelization of the computation, and significant reduction of wall clock time.

Promoted Parameters

  • out (dataset_out) : Resulting dataset containing records with QM optimized crystal structures in the CIF format.
    Default: qm_optimized
  • failure (dataset_out) : Dataset containing records with (failed) QM Dimer energy calculations.
    Default: failure
  • in (data_source) : Dataset containing input records with crystal structures information in the form of CIF files.

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’ port
    Default: True