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phonon

Compute phonon properties and assess dynamic stability using ML potentials via phonopy

skills/phonon/SKILL.md

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# Phonon Skill

Compute phonon properties (frequencies, DOS, thermal properties) and assess dynamic stability of crystal structures using the finite-displacement method via [phonopy](https://phonopy.github.io/phonopy/) with forces from ML interatomic potentials (UMA/fairchem).

A structure is **dynamically stable** if all phonon frequencies are real (no imaginary modes). Imaginary frequencies indicate the structure is at a saddle point on the potential energy surface and would spontaneously distort.

## Prerequisites

- `phonopy` installed (`pip install phonopy`)
- `fairchem-core` installed (for UMA calculator)
- `ase` installed
- GPU recommended for UMA force calculations

## Scripts