\(\newcommand{\AA}{\text{Å}}\)

CRYSTALpytools.calculate module

Created on Fri Nov 19 18:29:35 2021

@author: brunocamino

cry_ads_energy(e_full_system, e_substrate, e_adsorbate)

Calculate the adsorption energy of a system.

Parameters:

  • e_full_system (float) – Total energy of the full system.

  • e_substrate (float) – Energy of the substrate.

  • e_adsorbate (float) – Energy of the adsorbate.

Returns:

float – Adsorption energy calculated as the difference between the total energy of the full system and the sum of the energies of the substrate and adsorbate.

cry_shrink(structure, spacing=0.2)

Determine the number of unit cells needed to achieve a desired spacing.

Parameters:

  • structure (pymatgen.core.structure.Structure) – The input structure.

  • spacing (float) – The desired spacing between unit cells. Default is 0.2.

Returns:

int – The number of unit cells (rounded up) needed to achieve the desired spacing.