dara.prediction.rxn_ca module

dara.prediction.rxn_ca module#

An interface for predicting products in a chemical reaction using a cellular automaton model.

class CellularAutomatonEngine[source]#

Bases: PredictionEngine

TODO: Engine for predicting products in a chemical reaction.

predict(temp, computed_entries=None, open_elem=None, chempot=0, e_hull_cutoff=0.05)[source]#

Predicts the intermediates/products of a mixture of precursors.

Parameters:

  • precursors (list[str]) – List of precursor formulas (no stoichiometry required)

  • temp (float) – Temperature in Kelvin

  • computed_entries (list[ComputedStructureEntry] | None) – Optional list of ComputedStructureEntry objects, otherwise will download from Materials Project using your MP_API key (must be stored in environment variables as $MP_API_KEY)

  • open_elem (str | None) – Optional open element (e.g., “O” for oxygen). If “O_air” is provided, will automatically default to oxygen with appropriate chemical potential (0.21 atm at desired temp).

  • chempot (float) – Optional chemical potential, defaults to 0 (standard state at the desired temp)

  • e_hull_cutoff (float) – Energy above hull cutoff by which to filter entries (default: takes all entries with an E_hull <= 50 meV/atom.)