Surface Energy Calculation

Goal

To determine the surface energy ($\gamma$) of different crystallographic planes (hkl) and construct the equilibrium crystal shape (Wulff shape) using structural relaxation with Machine Learning Interatomic Potentials (MLIPs).

Instructions

1. Select Level of Theory: Choose the target accuracy level for surface energy calculations.
   • Recommended: r2SCAN-level foundation potentials for high accuracy in inorganic systems.
   • Examples: CHGNet-MatPES-r2SCAN-2025.2.10-2.7M-PES (MatGL), TensorNet-MatPES-r2SCAN-v2025.1-PES (MatGL), or MACE-MH-1 with matpes_r2scan head.
   • See ml-foundation-potentials for detailed guidance.