mat-surface-energy

Calculating surface energy involves relaxing a bulk reference structure and multiple oriented slabs for different (hkl) terminations to compute the energy per area. This workflow requires consistent relaxation settings between bulk and slab models.

A Wulff shape is an equilibrium crystal polyhedron constructed from plane-resolved surface energies. You need Wulff construction when predicting equilibrium nanoparticle morphology and catalyst shapes from specific crystallographic plane energies.

Yes, pymatgen surface utilities generate oriented slabs and MLIP-based structural relaxations run via MCP tools. The workflow computes surface energies by keeping the slab cell area fixed during structural relaxation.

You construct a Wulff shape by post-processing computed surface energies for each (hkl) plane. The workflow converts these plane-energy pairs into a Wulff polyhedron plot and calculates associated geometric properties.

Yes, the workflow supports comparing how different MLIPs change predicted equilibrium nanoparticle shapes. By recalculating surface energies and regenerating the Wulff diagram with consistent settings, you can compare results across potential models.

Using a fixed slab cell area during structure relaxation ensures that the computed surface energy remains normalized to a constant geometric area. This constraint prevents the slab from undergoing lateral relaxation, which may limit accuracy for surfaces with significant in-plane stress.