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- Scaler:
Wiki Markup gas_thermo_mode - Approximation used for obtaining gas-phase free energy corrections. Defaults to ideal_gas. Other possibilities are: shomate_gas (use Shomate equation), zero_point_gas (zero-point corrections only), fixed_entropy_gas (include zero-point and assume entropy is 0.002 eV/K) , frozen_gas (no corrections), frozen_zero_point_gas (no zero-point and entropy is 0.002 eV/K). \[string\]
Wiki Markup adsorbate_thermo_mode - Approximation used for obtaining adsorbate free energy corrections. Defaults to harmonic_adsorbate (use statistical mechanics+vibrational frequencies). Other possibilities are: zero_point_adsorbate (zero-point corrections only), frozen_gas (no corrections). \[string\]
- transition_state_scaling_parameters - Used if transition-state scaling is used. Many published values are hard-coded, and parameters can often be input directly so it is usually not necessary. Read scalers/_init_.py for syntax.
- GeneralizedLinearScaler:
Wiki Markup descriptor_dict - dictionary of known descriptor values for various surfaces. Usually populated by the parser. \[dictionary of string:list of numbers\] where list of numbers is the length of descriptor_names and is ordered to correspond to the order in "descriptor_names".
Wiki Markup parameter_dict - dictionary of known parameter values for various adsorbates/reactions. Should be either adsorption energies (if parameter_mode=adsorption) or reaction energies/barriers (if parameter_mode=reaction). This is normally populated to be the adsoprtion energies by the parser. \[dictionary of string:list of numbers\] where list of numbers is the length of surface_names and is ordered to corespond to the order in "surface_names"; if the value for some surface is not known the entry should be '-' in order to "hold its place".
Wiki Markup parameter_mode - scale to adsorption energies (adsorption) or directly to reaction energies/barriers (reaction). Note that to use reaction a custom parser is needed to make the "parameter_dict" contain reaction energies instead of adsorption energies. Defaults to adsorption. \[string\]
Wiki Markup default_constraints - list of "constraints" on scaling coefficients to be used when constraints are not explicitly specified. This should be a list of length m+1 where m is the number of descriptors (the extra constraint is on the intercept). Constraints can be single numbers (e.g. 0) in order to constrain the coefficient to that value, colon separated numbers (e.g. 0:1) to constrain the coefficient to that range, '\+' to constrain to positive, '\-' to constrain to negative, or None to use no constraints. Defaults to \['\+','\+',None\]. \[list of numbers/strings\]
Wiki Markup scaling_constraint_dict - dictionary of constraint lists (see default_constraints) for adsorbates which do not use the "default_constraints". Can also specify transition-state scaling by using 'TS(A+B):\[slope,intercept\]' where A and B are species in the initial/final state and slope, intercept are the transition-state scaling parameters. See the "methanation" demo for an example and other syntaxes: \[dictionary of string:(list of strings OR string)\]
Wiki Markup use_input_energies - if the descriptor points happen to be in "descriptor_dict" then use the exact energies instead of the scaled energies. This usually doesn't matter in practice since it is unlikely that the descriptor map will land exactly on one of the points; it is mostly used for the RateAnalysis where the rate of the unscaled parameters is calculated and compared to the scaled rate. Defaults to False. \[boolean\]
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