Force Field optimization of crystal structures in the dimer expansion approach

This Floe optimizes crystal structures based on MMFF dimer energies.

Promoted Parameters

  • 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.
  • out (dataset_out) : Resulting dataset containing records with QM optimized crystal structures in the CIF format.
    Default: ff_opt

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