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
macefoundation models - Convenience tools to fine-tune a
macefoundation model to your specific system
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.
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.
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.