catmap
catmap copied to clipboard
SUNCAT-Center
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
Write custom error classes for handling convergence errors, input errors, etc.
Scaling constraint defaults often lead to unstable results (e.g. trying to scale a transition-state with a gas-phase energy). The code needs a more consistent way of accepting various scaling strategies,...
Add the ability to specify vibrational frequencies for free sites and include the free energy of free sites in calculation of rate/equilibrium constants.
If species_definitions['A'] = {'adsorbate_thermo_mode':'zero_point_adsorbate'} is specified then species 'A' should be treated as a "zero_point_adsorbate" regardless of the "adsorbate_thermo_mode" specified for the entire model. It may also be worth separating...
Add the ability to calculate output_variables at an arbitrary point (and use any existing information to get convergence). This would make it easy to calculate rates at some point in...
Add the ability to calculate outputs for an "ensemble" of input files, then convert these outputs into "probability maps" showing e.g. how probable it is that the rate and/or selectivity...
Add the ability to use potential/pH (at least within the computational hydrogen electrode) as descriptors.
Add the ability to have e.g. plug flow equations governing boundary conditions.
It should be possible to have the model output a "stand alone" script after it runs. This script would be capable of reading in the output as an "initial guess"...
Allow the use of single descriptors. This includes writing/modifing the MinResidMapper class and the MapPlot classes (at least). Should be easy in principle.
Metadata
Owner
Metadata
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening