QM Crystal Entropy with a Cluster Expansion Method (Part IV of CSP Protocol)

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


Floe computes crystal entropy at a QM level of theory using OpenEye’s dimer expansion approach.

Promoted Parameters

Title in user interface (promoted name)

  • Output Displacements Dataset (displacements_out) type: dataset_out: Resulting dataset with single point gradient supercell calculations.
    Default: displacements_results
  • Failed QM Dimer Energy Calculations (failure) type: dataset_out: Dataset containing records with (failed) QM dimer energy calculations.
    Default: failure
  • Input Crystal Structures (in) type: data_source: Dataset containing input records with crystal structures information in the form of CIF files.
  • Output Dataset with Results of Phonon Analysis (out) type: dataset_out: Resulting dataset containing records with Phonon Frequency Spectrum, Crystal Entropy.
    Default: crystal_entropy_results