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

Category Paths

• Solution-based/Formulation

• Role-based/Formulation Scientist

• Product-based/Crystal Structure Prediction

• Task-based/Crystal Structure Prediction

Description

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