core.components.calculate.recipes.adsorption

core.components.calculate.recipes.adsorption#

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This source code is licensed under the MIT license found in the LICENSE file in the root directory of this source tree.

Functions#

adsorb_atoms(→ ase.Atoms)

Simple helper function to run relaxations and compute the adsorption energy

Module Contents#

core.components.calculate.recipes.adsorption.adsorb_atoms(adslab_atoms: ase.Atoms, calculator: ase.calculators.calculator.Calculator, optimizer_cls: ase.optimize.optimize.Optimizer, steps: int = 500, fmax: float = 0.02, relax_surface: bool = False, save_relaxed_atoms: bool = False) → ase.Atoms#

Simple helper function to run relaxations and compute the adsorption energy of a given adsorbate+surface atoms object.

Parameters:

  • atoms – ASE atoms object

  • calculator – ASE calculator

  • optimizer_cls – ASE optimizer. Default LBFGS

  • steps – max number of relaxation steps

  • fmax – force convergence threshold

  • relax_surface – Whether to relax the bare surface

  • save_relaxed_atoms – Whether to save the relaxed atoms

Returns:

dict of adsorption results

Contents