# Content

- **geometry_optimization/**  
  Scripts, logs, trajectories, and structures for geometry optimization runs.  
  Contains both constrained and unconstrained relaxations for different structures and models.

- **models/**  
  ML models in `.pt` format.

- **phonons/**  
  Data and scripts for phonon calculations. Contains ASE phonon results for different structures and model variants.

- **appendix/**  
  Additional experiments reported in the appendix. Includes force–displacement analysis with raw data and a script to generate results.

- **plotting/**  
  Python scripts to generate the figures in `figures/` from the raw outputs in the other folders.

- **figures/**  
  Final figures used in the paper (PDF and SVG formats). These are produced by the plotting scripts.

## Usage

1. Run the experiment scripts (`run.py`) inside `geometry_optimization/`, `phonons/`, or `appendix/force_vs_displacement/` to reproduce raw results.  
2. Use the plotting scripts in `plotting/` to generate figures from these results.