Materials-Descriptors

This is a repository for the choice of descriptors (1D Descriptors) for materials in data-driven modeling of chemical reactions.

** 00_Mendeleev_Elements_Properties.ipynb

• As an example, for chemical elements, the Periodic Table-Based Descriptors (Elements Properties) can be extracted and used as descriptors.

The first part is to extract these properties using the "Mendeleev" Library according to the elements in the data point.

• data files: **Added_Elements_Properties.xlsx **Mendeleev_units_updated.xlsx

The second part of the code is to extract the "mat2vec embeddings" from "https://github.com/materialsintelligence/mat2vec"

• data files: **promoter_mat2vec_embeddings.csv

The third part of the code is to add both representations to the dataset (properties and embeddings)