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Surface Energy Calculations (2 sub-skills: surface-energy-calc, wulff-construction)
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SOC 職業分類に基づく
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| name | surface-energy |
| description | Surface Energy Calculations (2 sub-skills: surface-energy-calc, wulff-construction) |
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-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. |
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)
electronic-structure/scf-relax skill).