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rn.build() on MGPE-enumerated reactions #280
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Hi @ancarnevali The issue you're running into with from pymatgen.analysis.phase_diagram import GrandPotentialPhaseDiagram
GrandPotentialPhaseDiagram(entry_set, {Element("O"):0}) Which shows: Using a chemical potential around -2 eV should stabilize the phase and make the rest of your code produce results. In general, for open systems, I recommend using all four enumerators together: |
I see, thank you for your help! More in general, it seems like a good way to use the package would be to first find the chemical potential at which the target compound is stable at and then proceed with enumerating and constructing the network. Is there a proper way to do so, or would you just iterate over a range of chempots and inspect the stable phases? |
Hi!
I am trying to construct a reaction network after enumerating reactions with
MinimizeGrandPotentialEnumerator
, but am encountering some probelms when runningfind_pathways
.This returns no paths for the target compound.
On a sidenote, plotting the
rn
shows a rather expected graph, too. This might indicate that, if there is an issue, this might be in thefind_pathways
method?Running the same script with the basic open enumerator
be = BasicOpenEnumerator(open_phases=["O2"], filter_duplicates=True)
has no issues though, and returns reaction paths as expected.Is there something I am missing about the use of MGPE for building the reaction network, or what do you think is going on here?
Thank you!
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