lineshape_tools

lineshape_tools is a Python software that implements the formulation for evaluating the effects of electron-phonon coupling on the optical properties of defects. In particular, it implements the approach pioneered by Alkauskas et al. to compute the lineshape function within Huang-Rhys theory. The code interfaces with mace and phonopy to evaluate the dynamical matrix and obtain the phonons of a defect-containing supercell.

Key Features:

• Compute the temperature-dependent luminescence and absorption spectrum
• Compatible with phonons computed directly with Phonopy
• Accelerate evaluation of phonons with mace foundation models
• Convenience tools to fine-tune a mace foundation model to your specific system

Installation

To install the latest version of lineshape_tools, create a new virtual environment and run

pip install lineshape_tools

For more installation information and some performance considerations, see the Installation page.

Usage

lineshape_tools provides a command-line interface for interacting with the code. See

lineshape_tools --help

Detailed usage information can be found in the Tutorials page.

How to Cite

If you use this code, please consider citing

@misc{turiansky_machine_2025,
  title = {Machine Learning Phonon Spectra for Fast and Accurate Optical Lineshapes of Defects}, 
  author = {Mark E. Turiansky and John L. Lyons and Noam Bernstein},
  year = {2025},
  number = {arXiv:2508.09113},
  eprint = {2508.09113},
  archiveprefix = {arXiv},
  primaryclass = {cond-mat.mtrl-sci},
  doi = {10.48550/arXiv.2508.09113},
  url = {https://arxiv.org/abs/2508.09113}, 
}

Please also consider citing the foundational works that made this code possible on the Citation page.