XYZ Geometric Parameters Calculator

Usage Instructions

1. Select the folder containing subfolders with XYZ files by clicking "Select Folder".
2. Enter the name of the XYZ file (e.g., struct.xyz) that exists in each subfolder.
3. In the textarea, enter the atom numbers for each geometric parameter, one per line:
   • "1 2" for distance between atoms 1 and 2
   • "1 2 3" for angle between atoms 1, 2, and 3
   • "1 2 3 4" for torsion angle between atoms 1, 2, 3, and 4
4. Click "Calculate" to process the XYZ files and display the results in a table.
5. Click "Save CSV" to save the table as a CSV file in the selected folder.