lineshape_tools documentation

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

@article{turiansky_machine_2026,
  title = {Machine Learning Phonon Spectra for Fast and Accurate Optical Lineshapes of Defects},
  author = {Turiansky, Mark E. and Lyons, John L. and Bernstein, Noam},
  year = 2026,
  month = mar,
  journal = {ACS Nano},
  volume = {20},
  number = {9},
  pages = {7454--7463},
  publisher = {American Chemical Society},
  issn = {1936-0851},
  doi = {10.1021/acsnano.5c15446},
}

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