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)