Pilot case

Online Molecular Modelling (OMM)

Creating a web-based platform for a barrier-free access to the world of molecular modelling.
Decorative banner image showcasing molecules.

Pilot leader

Antti Karttunen


School of Chemical Engineering


Aug 2020 – Spring 2021


Molecular modelling is an area of chemistry where molecules and materials are studied by computational methods. Thanks to the atomistic viewpoint it provides, molecular modelling is a very powerful tool for learning and understanding chemical phenomena.

Molecular modelling is used widely in academic and industrial research, but it’s use in education is hindered by the lack of user-friendly, scalable, and affordable learning platforms. Research-grade software is tuned for people with PhDs and is not accessible without years of training.

The aim of the Online Molecular Modelling pilot is to create a web-based educational platform that could be easily  accessed by our students, high-school students, and life-long learners. With such platform, it would be possible to open up education in this field to larger audiences and not just devoted, technically savvy MSc and PhD level students.

Platforms and tools

  • The Online Molecular Modelling platform will be based on open-source molecular modelling code PySCF (https://sunqm.github.io/pyscf/)
  • PySCF will be run in web-based Jupyter Notebooks (https://jupyter.org/)
  • The Jupyter Notebooks will run in Aalto Jupyterhub (https://jupyter.cs.aalto.fi/) or our own Jupyterhub server with ample computing capacity.
  • A central hub for documentation, student assignments, and grading will be implemented in Aalto OpenLearning (Moodle)

Pedagogical methods

With the OMM platform, it is possible to implement molecular modelling courses for very different target audiences (students, life-long learners etc.).

A key point in the pilot is learning-by-doing. It is impossible to learn molecular modelling just by reading textbooks. The courses built on OMM platform will include large number of practical exercises, which can be automatically asssessed.

Involved courses

We are targeting a new kind of platform that would enable new kind of courses. The three main target audiences in the beginning are:

  1. Our own BSc students at CHEM, who would need more easily accessible tools to integrate molecular modelling into the curriculum.
  2. High school students interested in chemistry and chemical engineering. Molecular modelling has significant potential to attract new students to study chemical sciences.
  3. Life-long learners: chemical industry needs people with skills in molecular modelling.


Antti Karttunen
School of Chemical Engineering, Department of  Chemistry and Materials Science
Pilot leader

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