Bond Angles for absorbates

Dear all,

I am curious to know if the “find_args (dict)” within the function “adsorb_both_surfaces(
self,
molecule,
repeat=None,
min_lw=5.0,
translate=True,
reorient=True,
find_args=None, (e.g distance = 1.1)
)”

Allows us to also use "bond angles = 112.5 " in degrees for example.

Thank you.

Hi Ladino,

Looks like find_args is passed to the function find_adsorption_sites:

    def find_adsorption_sites(
        self,
        distance=2.0,
        put_inside=True,
        symm_reduce=1e-2,
        near_reduce=1e-2,
        positions=["ontop", "bridge", "hollow"],
        no_obtuse_hollow=True,
    ):

Hence, only these arguments may be used in find_args. Here is the code of the function for your reference: pymatgen/adsorption.py at 156178106901f6d9f18c58be46d6de2b0727b39b · materialsproject/pymatgen · GitHub

-Peter

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Oh I see! Thanks a lot for the clarification.

-Ladino

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