mat-surface-energy

What problem does it solve?

It helps you quantify the surface energy of specific crystallographic planes (hkl) and use those values to predict the equilibrium crystal morphology (Wulff shape) for a material.

Core Features & Use Cases

• Plane-resolved surface energy: Relaxes a bulk reference structure and multiple oriented slabs for different (hkl) terminations to compute γ for each plane.
• MLIP/Model Context Protocol integration: Uses MLIP relaxations via MCP tools (e.g., MatGL/CHGNet) with consistent settings between bulk and slabs.
• Automatic Wulff construction: Converts computed plane energies into a Wulff shape plot and associated geometric properties for comparison across materials or potential models.
• Typical use case: Compare how different MLIPs (or different levels of theory) change predicted equilibrium nanoparticle shapes by recalculating γ and regenerating the Wulff diagram.

Quick Start

Run the surface workflow for your bulk CIF by creating slabs up to a chosen Miller index, relaxing bulk and slabs with the same MLIP settings, computing surface energies, and generating the Wulff shape image.