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.. include:: /_substitutions.rst

Welcome to |LModeAk| 
====================

|LModeAk| is an open source package for performing *Local Vibrational Mode Analysis*, including the *Chatacterisation of Normal Modes* in periodic systems at arbitraty points in the Brillouin zone.

*Local Vibrational Mode Analysis* (LMA) constructs local modes based on chemically-intuitive internal coordinates defined from the crystal structure, starting on a pre-computed set of normal modes. This allows the assignment of local force constants and frequencies, enabling the analysis of bonding and interaction strengths. The *Characterisation of Normal Modes* (CNM) procedure allows to express the normal mode set in terms of contributions from these local modes, enabling a quantitative analysis of structure-property relations in crystals. |LModeAk| implements methods described in:

  **Local Vibrational Mode Analysis of Phonon Dispersion Relations in Crystals**

  Mateusz Mojsak, Filippo Bodo, Alessandro Erba, Adam A. L. Michalchuk, and Elfi Kraka, *J. Chem. Theory Comput.*, **???**, ??? (2026).
  `10.1021/acs.jctc.6c00097 <https://doi.org/10.1021/acs.jctc.6c00097>`_

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.. toctree::
   :maxdepth: 2
   :caption: Contents:

   introduction
   installation
   usage
   command_line
   internal_coordinates
   interfaces
   output_file
   API
   cite

.. .. include:: introduction.rst