Table 4:

Parameters used for topological feature generation. All features used a cutoff of 11Å. Both lorentz (Lor) and exponential (exp) kernels and Bottleneck (B) and Wasserstein (W) distance metrics were used.

No. features	Kernel	Kernel parameter	Diagram	Distance metric	Element-specific pair
12	Lor	η = 21, ν = 5	Unchanged	B, W	CC, CN, CO
12	Exp	η = 10, κ = 1	Unchanged	B, W	CC, CN, CO
12	Exp	η = 2, κ = 1	Diagonal reflection	B, W	CC, CN, CO
12	Exp	η = 2, κ = 1	Rotated 30°	B, W	CC, CN, CO
12	Exp	η = 2, κ = 1	Rotated 60°	B, W	CC, CN, CO