atomate2.vasp.jobs.adsorption

Jobs used in the calculation of surface adsorption energy.

Functions

adsorption_calculations	Calculate the adsorption energies and return an AdsorptionDocument instance.
generate_adslabs	Generate the adsorption slabs with adsorbates.
generate_slab	Generate the adsorption slabs without adsorbates.
get_boxed_molecule	Get the molecule structure.
remove_adsorbate	Remove adsorbate from the given slab.
run_adslabs_job	Workflow of running the adsorption slab calculations.

Classes

BulkRelaxMaker	Maker for molecule relaxation.
MolRelaxMaker	Maker for molecule relaxation.
MolStaticMaker	Maker for molecule static energy calculation.
SlabRelaxMaker	Maker for adsorption slab relaxation.
SlabStaticMaker	Maker for slab static energy calculation.
TYPE_CHECKING	bool(x) -> bool