The local elemental attributes can further be subdivided into properties related to the periodic table (e.g., block number, and row number group number, etc.) (8 features), and local elemental properties (e.g., electronegativity, band gap, and magnetic momentum, etc). These local elemental properties can further be subdivided into three major classes (Fig. ), (i) properties related periodic table (8 features) (ii) properties related to electronic structure (10 features) (iii) properties of chemical species (6 features) (see supplementary information Table .1). We note that the aggregation of the local elemental attributes was done using 6 statistical measures such as 'minimum', 'maximum', 'range', 'mean', ' 'avg-dev', and 'mode' to obtain an overall representation for a single configuration (see supplementary note 1). A simple "mean" of the SOAP feature vector (F1, F2, …) was used to construct structure-level representation from the atomlevel representations. . Overall, this leads to a total of 221 feature vectors.