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 outputs QM optimized crystal geometries.

This floe does the following: optimization of crystal geometry and unit cell, and single point rescoring with a higher level of QM, needed for accurate ranking of crystal structures. At the end of this workflow for each structure lattice energy and sublimation enthalpies are computed.

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

  • in (data_source) : Dataset containing input records with crystal structures information in the form of CIF files.
  • 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

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