Output Variables

There are a large variety of possible output variables catmap can produce as demonstrated by the “output_variables” tutorial, which provides a comprehensive list of them. You can verify that they all work by running the tutorial and inspecting the plots generated or inspect the raw data in the .pkl file. A brief description of some of the more common ones are presented here below.

  • free_energy: contains the free energy of all species in the reaction model as calculated by the scaler. This, in conjunction with the MechanismAnalysis module can be useful in diagnosing issues in the model where the free energies of intermediates are unexpected in some way. Along with the related scaler-originated variables rxn_parameter, frequency, electronic_energy, zero_point_energy, enthalpy, and entropy, these are not typically plotted on a contour plot as they are in the tutorial without manual adjustment to the plotting parameters.
  • rate_control and selectivity_control: see Sensitivity analyses
  • production_rate: The rate of the production of each gas phase species. If the gas is being consumed, consumption_rate or turnover_frequency (which encapsulates both production and consumption rates) may be more useful.
  • coverage: Coverage of each adsorbed species. Very useful for quick sanity checks of “does this model output make sense”.
  • rate: net rate (forward - backward) for each elementary step. The derived quantities forward_rate and reverse_rate are the absolute values of rate corresponding to the overall reaction direction. Specifically for the forward and reverse rates before they are summed, use directional_rates.