Similarity algorithm. (a) Ego graph edge weight assignment based on the distance from the center adsorbate. (b) Computation of the significant eigenvalues of the adjacency matrix of a given ego-graph. (c) Determining similarity score by combining a pairing protocol with the Normalized Euclidean Distance (NED) calculation between two configurations. Credit: Chemical Science (2025). DOI: 10.1039/D5SC02117K A new algorithm opens the door for using artificial