dara.prediction.core module

dara.prediction.core module#

Code for predicting products in a chemical reaction.

class PhasePredictor(cif_dbs=None, engine_name='reaction_network', **kwargs)[source]#

Bases: MSONable

Predict phases during solid-state synthesis.

predict(precursors, temp=1000, computed_entries=None, open_elem=None, chempot=0.0, e_hull_cutoff=0.05)[source]#

Predict and rank the probability of appearance of products of a chemical reaction.

Return type:

dict[str, float]

write_cifs_from_formulas(prediction, cost_cutoff=0.1, e_hull_filter=0.05, dest_dir='cifs', exclude_gases=True)[source]#

Write CIFs of the predicted products.