mat-phonon

What problem does it solve?

It helps you compute vibrational properties of materials—phonon dispersions, density of states, and derived thermal properties—without manually orchestrating the full multistep phonon workflow.

Core Features & Use Cases

• Phonon calculations from MLIPs: Runs phonon supercell calculations using MLIP wrappers (e.g., MACEWrapper, MatGLWrapper, FAIRCHEMWrapper) and writes phonon outputs (band structure, DOS, thermal summaries).
• Validation against DFT reference data: Retrieves pre-computed phonon band structure and DOS from the Materials Project for benchmarking MLIP results.
• Use cases: Screen new candidate materials via MLIP-based phonons, compare MLIP predictions across potentials, and validate structural stability by inspecting imaginary modes.

Quick Start

Use the mat-phonon skill to calculate phonon dispersions and thermal properties for a relaxed structure file using an MLIP model, writing results into an output directory.