adsorption_calculations¶
- atomate2.vasp.jobs.adsorption.adsorption_calculations(adslab_structures, adslabs_data, molecule_dft_energy, slab_dft_energy)[source]¶
Calculate the adsorption energies and return an AdsorptionDocument instance.
- Parameters:
adslab_structures (list[Structure]) – The list of all possible configurations of slab structures with adsorbates.
adslabs_data (dict[str, list]) – Dictionary containing static energies and directories of the adsorption slabs.
molecule_dft_energy (float) – The static energy of the molecule.
slab_dft_energy (float) – The static energy of the slab.
- Returns:
An AdsorptionDocument instance containing all adsorption data.
- Return type: