I want to plot a xyz graph and also get clusters from the array of my data; can someone help please. Atoms are linked by indices. (attaching the sheet for reference)

I have combined the information from the bonds file and xyz file and want to plot a graph with various clusters (based on how the indices are connected). Is there a code to get this done with?

[Image Analyst]

fileName = 'Testfile3.xlsx'
data = readmatrix(fileName);
whos data

'Testfile3.xlsx'

Name Size Bytes Class Attributes

data 4000x23 736000 double

What do the 4000 rows represent? What do the 23 columns represent?

[ANINDYA GANGULY]

4000 rows are the 4000 atoms (2000 C and 2000 H) and the 23 columns have the position of the atoms along the x, y and z coordinates, then the heading of the 4000 atoms listed; how the indices are connected to each other (defining clusters); bond order (bo) values, bond order of the indexed atom; charge of the atom; lone pair of the atom.

If you open the .xlsx file; all the informatiom is provided in the topmost row.

Regards

J

[ANINDYA GANGULY]

And id refers to the indices of the atoms. Some indices (C) are connected 1, some with 2, some with 3 atoms (can be H/C) and so on.

Regards

J