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. 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.

The package is available via pip install smact.

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)