phonopy

What problem does it solve?

General orchestration of phonon workflows by coordinating displacement generation, force collection, and phonon analysis across multiple backends, enabling backend-agnostic phonopy tasks.

Core Features & Use Cases

• Generate displaced supercells for phonon calculations.
• Collect and assemble forces from backend engines and build FORCE_SETS or force constants.
• Analyze phonon properties (band structure, density of states, thermal quantities) with support for different force providers (DFT or MLFF).
• Provide clear handoffs to backend-specific submission or analysis steps when needed.

Quick Start

Provide an initial structure and a backend for force evaluation, then generate displacements and run phonon analysis with phonopy.