SGTM molecular orbitals tool
The Spherical Generative Topographic Mapping (SGTM) method enables the visualisation of molecular orbitals using a spherical manifold. You can either input a SMILES string or draw a molecular structure and indicate the molecular orbital number to generate visualisations.
How it works:
• Ab initio calculations are performed using ORCA (v4.2.1).
• The resulting Gaussian cube output file undergoes preprocessing, where uniform noise is added, and a random sample of 2000 electrons is then transformed into an SVM file.
• The SGTM model is built based on this data.
Once the process is complete, you will have access to the generated SVM file along with the SGTM visualisation outputs: spherical manifold, 3D projection onto a unit sphere, 2D projection on phi psi plane, and projection of 3 principal components of the data.
How it works:
• Ab initio calculations are performed using ORCA (v4.2.1).
• The resulting Gaussian cube output file undergoes preprocessing, where uniform noise is added, and a random sample of 2000 electrons is then transformed into an SVM file.
• The SGTM model is built based on this data.
Once the process is complete, you will have access to the generated SVM file along with the SGTM visualisation outputs: spherical manifold, 3D projection onto a unit sphere, 2D projection on phi psi plane, and projection of 3 principal components of the data.