majiayu000 name: surface-energy description: Surface Energy Calculations (2 sub-skills: surface-energy-calc, wulff-construction)
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
| Sub-Skill | Directory | Description |
|---|---|---|
| Surface Energy Calculation | surface-energy-calc/ |
Compute surface energy for a given facet using MACE (fast) or QE DFT (accurate). Convergence testing vs slab thickness and vacuum. |
| Wulff Construction | wulff-construction/ |
Predict equilibrium crystal shape from surface energies of multiple facets using pymatgen WulffShape. |
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-relaxskill).