Semiconducting Materials from Analogy and Chemical Theory (SMACT) is a collection of fast screening tools from elemental data.

If you torture the data enough, nature will always confess - Roland Coase (from 'How should economists choose?')

• smact library containing:
  • __init__.py Contains the core Element and Species classes.
  • data_loader.py Handles the loading of external data used to initialise the core smact.Element and smact.Species classes.
  • screening.py Used for generating and applying filters to compositional search spaces.
  • properties.py A collection of tools for estimating useful properties based on composition.
  • lattice.py Given the sites, multiplicities and possible oxidation states at those sites, this reads from the database and generates all possible stoichiometeries.
  • builder.py Builds some common lattice structures, given the chemical composition.
  • lattice_parameters.py Estimation of lattice parameters for various lattice types using covalent/ionic radii.
  • distorter.py A collection of functions for enumerating and then substituting on inequivalent sites of a sub-lattice.

The main language is Python 3 with Numpy, Scipy and Matplotlib. The Atomic Simulation Environment (ASE) is required for some components, as is spglib.

The chemlab project is not currently used, but is considered "friendly"; we will try to avoid namespace clashes and it may be used for some features in the future. Needed modifications will be made in ajjackson's fork, but are expected to make it upstream fairly rapidly.

pip install git+git://github.com/WMD-group/SMACT.git

On a unix-like system, simply add the directory containing this README file to your PYTHONPATH. e.g. in ~/.bashrc

export PYTHONPATH="/home/username/src/smact:$PYTHONPATH"

SMACT's features are accessed through Python scripts, importing classes and functions as needed. Some practical applications using are available in our examples folder.

SMACT is produced by the Walsh Materials Design group. Python code and original data tables are licensed under the GNU General Public License (GPL) v3.

The following files have their own licenses: data/elements.txt is from the OpenBabel project and licensed under the GPL v2, which is included in the parent folder.

D. W. Davies et al, "Computational Screening of All Stoichiometric Inorganic Materials" Chem 1, 617 (2016)

K. T. Butler et al, "Computational materials design of crystalline solids", Chemical Society Reviews (2016)

B. R. Pamplin, "A systematic method of deriving new semiconducting compounds by structural analogy", J. Phys. Chem. Solids 25, 675 (1964)

Mendeley "Materials Design" Reading List

Code style should comply with PEP 8 where possible. Google's house style is also helpful, including a good model for docstrings. Please use comments liberally when adding nontrivial features, and take the chance to clean up other people's code while looking at it.

The project was started Python 2.7.x, but has now been ported to Python 3. Please use new-style classes and string formatting.

Testing modules should be pass/fail and wrapped into tests/test.py. Tests need to be run from the main directory (i.e. with python tests/test.py).