Surface Energy Calculations

Overview

This skill group covers the calculation of surface energies and the prediction of equilibrium crystal shapes via the Wulff construction. Surface energies quantify the thermodynamic cost of cleaving a crystal along a given Miller plane and are fundamental to understanding crystal growth, catalysis, nanoparticle morphology, and interface stability.

Sub-Skills

Method Decision Guide

Need surface energy for one specific facet?
  YES --> surface-energy-calc/ (Method A: MACE for screening, Method B: QE for accuracy)
Need equilibrium crystal shape?
  YES --> First compute surface energies for all relevant facets (surface-energy-calc/)
          Then build Wulff shape (wulff-construction/)
Need nanoparticle morphology prediction?
  YES --> wulff-construction/ (gives dominant facets, area fractions, shape factor)
Quick screening of many facets?
  YES --> surface-energy-calc/ Method A (MACE, seconds per facet)
Publication-quality surface energy?
  YES --> surface-energy-calc/ Method B (QE DFT, minutes to hours per facet)

Common Prerequisites

• pymatgen: SlabGenerator for slab construction from bulk structure.
• ASE + MACE: For fast ML-potential-based surface energy screening.
• Quantum ESPRESSO: For DFT-quality surface energies.
• Pseudopotentials: SSSP or PSlibrary UPF files (see electronic-structure/scf-relax skill).