ML-Tools

1. Link to predict Zero-field splitting,D, E/D and g-tensors for three coordinate Co(II) complexes
   

   ML Tool for Three-Coordinate Co(II) Complexes

   Machine Learning Tool for Three-Coordinate Co(II) Complexes

   This platform predicts axial zero-field splitting (D), rhombic splitting (E/D), and g-tensor components directly from Cartesian coordinates of three-coordinate Co(II) complexes. Estimated prediction accuracy is provided instantly.

   How to Use the Tool

   1. Prepare an .xyz file in standard format:
      • First line: total number of atoms
      • Second line: comment/title
      • Subsequent lines: element symbol + Cartesian coordinates (Å)
      Ensure the structure corresponds to a valid three-coordinate Co(II) complex.
   
   
   2. Upload the .xyz file using the interface above.
   
   
   3. Instant Prediction: The tool immediately computes and displays D, E/D, g-tensor components, and accuracy metrics.

   Important Citation

   If you use this tool in your research or publications, kindly cite:

   https://chemrxiv.org/doi/10.26434/chemrxiv-2024-97555