Fig. 2: The illustration of persistent homology-based sampling algorithm (PH-SA).
From: Active phase discovery in heterogeneous catalysis via topology-guided sampling and machine learning
The determination of possible interactions sites by PH-SA with (a) regular octahedron and (b) deformed octahedron unit structure as examples. The blue balls are the atoms and red balls indicate the possible interaction sites. The barcodes of β0, β1 and β2 record the persistent homology process. Each bar of β0 corresponds to an isolated atom (point). The β1 corresponds to the existence of loop. The β2 corresponds to the existence of cavity.
