QM crystal entropy with a cluster expansion method (Part IV of CSP Protocol)ΒΆ

Floe computes crystal entropy based on QM dimer energies.

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 Phonon Frequency Spectrum, Crystal Entropy.
    Default: crystal_entropy_results
  • displacements_out (dataset_out) : Resulting dataset with single point gradient supercell calculations.
    Default: displacements_results
  • 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 room temperature lattice energy in order to find the global minimum.
    Default: Room Temperature Free Energy (kcal/mol)