I am trying to do the Hausdorff Chirality Measurement from the article by Andrzej B. Buda and Kurt Mislow* but as I thought it is taking too long because to obtain a reliable value, I need to take “n” greater than 1,000,000 and it is with structures of 35 atoms It takes me almost 20 minutes, I was thinking about how to speed it up but I haven’t been able to make progress, I don’t know if anyone has an idea to speed it up, I would try to do it with parallel computing but I have no experience.

```
function Compute_of_CM_R_CCM(coords)
# Compute the center of mass of the atoms
n = size(coords, 1)
center_of_mass = sum(coords, dims=1) / n
# Compute the distances between the center of mass and each atom
distances = zeros(n)
for i in 1:n
distances[i] = norm((center_of_mass.-coords)[i,:])
end
# Compute the radius of the smallest circle that encloses the atoms
radius = maximum(distances)
#Compute the coordinates translated to the center of mass
coordinates_origin = coords .- center_of_mass
return center_of_mass, radius, coordinates_origin
end
function ρ(Q,Qp)
n = size(Q,1)
sup = []
for i in 1:n
inf = []
for j in 1:n
dis = norm(Q[i,:].-Qp[j,:])
push!(inf,dis)
end
push!(sup,minimum(inf))
end
return maximum(sup)
end
function dQ(coordenadas)
n = size(coordenadas,1)
D = []
for i in 1:n
distan = []
for j in i+1:n
d = norm(coordenadas[i,:]-coordenadas[j,:])
push!(D,d)
end
end
return maximum(D)
end
function H(q,qp,n)
A = Compute_of_CM_R_CCM(q)[3]
B = Compute_of_CM_R_CCM(qp)[3]
HH = []
for i in 1:n
BB = B*qr(randn(3, 3)).Q
HCM = max(ρ(A,BB),ρ(BB,A))/dQ(A)
push!(HH,HCM)
end
return minimum(HH)
end
```

thanks for your time!

Sorry, I forgot to add an example of coordinates that are being used:

```
s = [ 1.73761 -2.3299 4.09897
1.7145 -1.88395 2.6064
0.810808 -3.53329 4.43137
1.35042 -1.47855 4.72023
2.18376 -2.67875 1.98346
2.32905 -0.962011 2.49604
3.08037 -3.63788 4.84995
3.53686 -2.0441 5.09464
-0.656357 -2.61487 3.56265
3.11152 -2.69374 4.42536
1.24236 -4.55928 4.94814
2.0e-6 -1.53167 1.96559
-0.51205 -3.38046 4.19649]
```