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Semiconducting Materials from Analogy and Chemical Theory
=========================================================

View the code on Github `here <http://github.com/wmd-group/smact>`_.

Introduction
============

:mod:`smact` is a collection of tools and examples for "low-fi" screening of
potential semiconducting materials through the use of chemical
rules.

:mod:`smact` uses a combination of heuristics and models derived from data to
rapidly search large areas of chemical space. This combination of methods
allows :mod:`smact` to identify new materials for applications such as photovoltaics,
water splitting and thermoelectrics.

Features of :mod:`smact` include:

- Chemical elements with associated properties
- Filters for oxidation states and charge balancing
- Structure predcition from chemical composition
- Composition probability prediction
- Property prediction from composition using pre-trained ROOST models

Install
=======

The package is available *via* :code:`pip install smact`.

License and citation
====================

:mod:`smact` is distributed under an MIT license.

To cite the theory of :mod:`smact` please use:

- `Computational screening of all stoichiometric inorganic materials <https://www.sciencedirect.com/science/article/pii/S2451929416301553>`_

To cite the code of :mod:`smact` please use:

- `SMACT: Semiconducting Materials by Analogy and Chemical Theory <https://joss.theoj.org/papers/10.21105/joss.01361.pdf>`_


Contents:

.. toctree::
   :maxdepth: 4

   introduction
   getting_started
   examples
   tutorials
   smact
   CHANGELOG
   CONTRIBUTING


Indices and tables
==================

* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`