qai222 / ATMOxide

Amine-templated metal/metalloid oxdes

ATMOxide

SI for Predicting Dimensionality in Amine Templated Metal Oxides.

All files mentioned in the main text can be found in mentioned_in_text folder.

API

1. AnalysisModule contains tools for:

   1. Calculating structural and molecular descriptors.
   2. Preparing data entries, e.g. disorder cleanup, organic-inorganic split.
   3. Routine functions supporting 1. and 2.

   These tools were used in DataGeneration.

2. MLModule contains a series of classes/functions used in DimPredict to predict dimensionality.

Figures

Folder Floats contains all codes/data used to generate figures. Note the numbering may differ from what is present in main text/SI.