Introduction

smact is a collection of tools and examples for “low-fi” screening of potential semiconducting materials through the use of chemical rules.

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

Features of 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 pip install smact.

License and citation

smact is distributed under an MIT license.

To cite the theory of smact please use:

• Computational screening of all stoichiometric inorganic materials

To cite the code of smact please use:

• SMACT: Semiconducting Materials by Analogy and Chemical Theory

Studies using smact

Read more about 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)