Tutorials

Tutorials are intended as a more complete example of smact being applied in real applications, as opposed to the examples, which provide a demonstration of how to use specific functions and modules.

• Quaternary oxide composition generation
• Reproducing results
• Filtering a search space using oxidation states
• Metal vs. Non-Metal Classification on matbench_expt_is_metal
• Testing charge-neutrality of the compositions in the GNoME database
• Crystal Structure Prediction via Ionic Substitutions
• Exploring crystal space
• Next steps
• Visualising crystal space
• Creating oxidation states lists