mat-grain-boundary

What problem does it solve?

It calculates grain boundary energies for CSL tilt/twist grain boundaries and produces energy-vs-misorientation curves so you can identify low-energy “special” boundaries for materials modeling.

Core Features & Use Cases

• CSL grain boundary generation: Enumerates Σ boundaries and produces grain-boundary supercell CIFs for a chosen rotation axis and angle range.
• MLIP-based relaxation workflow: Relaxes bulk and grain boundary structures using the same ML foundation potential, enforcing relax_cell=False for GBs to preserve CSL geometry.
• Energy computation and analysis: Computes γ_GB via ( \gamma_{GB} = \frac{E_{GB} - N E_{bulk}}{2A} ), exports results (JSON/CSV) and generates plots for cusp identification.

Quick Start

Run the full workflow to generate Σ grain boundary structures, relax them with the same MLIP model, and compute γ_GB vs misorientation angle for a selected axis (e.g., [001]) using the provided scripts and outputs.