Merge pull request #252 from AntObi/smact_validity

Smact validity
WMD-group · May 30, 2024 · fe638a6 · fe638a6
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diff --git a/examples/README.md b/examples/README.md
@@ -68,4 +68,7 @@ The notebooks involve setting up a database of SMACT compatible structures, gene
 Contains an example of using the dopant prediction submodule.
 
 ### Oxidation states
-Contains an example of using the `smact.oxidation_states` submodule to predict the likelihood of metal cations coexisting with halide anions in ternary compounds based on a statistical analysis of oxidation states. Full details of the oxidation states model can be found in [this publication](https://pubs.rsc.org/en/content/articlelanding/2018/FD/C8FD00032H).
+Contains an example of using the `smact.oxidation_states` submodule to predict the likelihood of metal cations coexisting with halide anions in ternary compounds based on a statistical analysis of oxidation states. Full details of the oxidation states model can be found in [this publication](https://pubs.rsc.org/en/content/articlelanding/2018/FD/C8FD00032H).
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+### SMACT validity
+Contains an example of using `smact.screening.smact_validity` to screen through a list of compositions and check if they are valid according to the rules of SMACT.
diff --git a/examples/smact_validity/Checking_smact_validity_of_GNoME.ipynb b/examples/smact_validity/Checking_smact_validity_of_GNoME.ipynb