Tutorials

Slides and notebooks used in the course “Symmetry & Shape in Structural Chemistry” given by P. Alemany at the Universidad de Santiago de Chile (USACH) from 5-9 June 2023.

The notebooks and the associated data files give an overview of the main uses of the cosymlib. They can be run directly on Google colab without the need of installing locally the cosymlib in the user’s computer. If the cosymlib is installed in the user’s computer, the notebooks can be also run locally or, alternatively, the commands included in them may be directly executed, without the need of the notebook. For a routine calculation of CSMs & CShMs we recommend to download and install the cosymlib in your computer and run the scripts directly, without the need of using notebooks.

Slides

Introduction

Molecular Shapes

Molecular Symmetry

Polyhedra in Chemistry

Continuous Symmetry Measures

Group Theory

Representation Theory

Irreducible Representations

Notebooks & data files

You can execute directly the notebooks in Google Colab just by clicking at the links below or you may download the notebooks to your computer and run them there. To do this you will need to install the cosymlib in your computer and download also the data files associated to each notebook. If you run the notebooks in your computer you don’t need to execute the first cells loading the cosymlib and loading the data files, just make sure that the data files are in the same folder where you have the .ipynb files.

Point Group Determinaton:

Download notebook Download datafile 1 Download datafile 2 Download datafile 3

Continuous Symmetry Measures:

Download notebook Download datafile 1 Download datafile 2 Download datafile 3

Shape Measures:

Download notebook Download datafile 1 Download datafile 2 Download datafile 3 Download datafile 4 Download datafile 5