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 prediction from chemical composition - Composition probability prediction 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 `_ To cite the code of :mod:`smact` please use: - `SMACT: Semiconducting Materials by Analogy and Chemical Theory `_ Studies using smact =================== Read more about :mod:`smact` in our publications: - `Computational screening of all stoichiometric inorganic materials `_ - `Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure `_ - `Materials discovery by chemical analogy: role of oxidation states in structure prediction `_ This approach is inspired by the work of Harrison [1]_ and Pamplin [2]_. The work is an active project in the `Materials Design Group `_. We are also developing a set of Jupyter Notebook examples `here `_. .. [1] http://www.worldcat.org/oclc/5170450 Harrison, W. A. *Electronic structure and the properties of solids: the physics of the chemical bond* (1980) .. [2] http://dx.doi.org/10.1016/0022-3697(64)90176-3 Pamplin, B. R. *A systematic method of deriving new semiconducting compounds by structural analogy* J. Phys. Chem. Solids **7**, 675--684 (1964)