Phonon

Computational environment for molecular & material research.

Features

• 3D visualization and editing of molecular/crystal structures
• Force field geometry optimization
• Molecular quantum mechanics (quantum chemistry) calculations
• GUI-assisted molecular dynamics system setup and execution
• Reticular structure builder (COFs, MOFs) from building blocks
• Script-driven workflows supported on both GUI and CLI platforms
• Agent-friendly CLI access for automated workflow execution
• Intuitive GUI for versatile interactive operations

Installation

Prebuilt Executables

Prebuilt executables can be downloaded from GitHub Releases.

Build from Source

Install the Rust toolchain, then build the release executable:

cargo build --release

The built binary is written to target/release/.

External Dependencies

GROMACS (required for molecular dynamics)

Molecular dynamics simulations require GROMACS to be installed separately. GPU acceleration is strongly recommended — running MD on CPU alone is technically possible but prohibitively slow for any non-trivial system.

• Windows: Install GROMACS inside WSL (sudo apt install gromacs). For GPU support, compile from source with CUDA inside WSL.
• Linux: sudo apt install gromacs for a quick start; compile from source with CUDA/ROCm for GPU acceleration.
• macOS: brew install gromacs. Note that GPU acceleration is not supported on Apple hardware, so MD performance will be limited.

License

Apache-2.0