Welcome to the SPECI Documentation!
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This site contains documentation for the Python-based SPECI code scripts.

SPECI (A Computational Tool for Speciation Study)
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SPECI is a graph-theory-based tool designed for speciation studies in coordination chemistry. By integrating 2D graph enumeration, 3D embedding, and automated microkinetic modeling, SPECI enables the exploration of diverse assemblies—including coordinating solvents, oligomers, and interacting ion pairs—without relying on predefined bonding templates.


If you use this software or any function originated from this software please cite it as below in your work.
Mu, M., Sommer, T., & García-Melchor, M. (2025). SPECI (Version 1.0.0) [Computer software]. https://doi.org/10.5281/zenodo.16823094



.. toctree::
   :caption: Getting Started
   :maxdepth: 2

   installation
   general_input_files
   general_ouput_files

.. toctree::
   :caption: Examples
   :maxdepth: 2

   solvent_coordination
   actinide_complexes
   bimetallic_IIP

.. toctree::
   :caption: Automated Microkinetic Modelling
   :maxdepth: 2

   installation-MKM
   example_usage-MKM


Indices and Tables
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* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`