eChem: A notebook exploration of quantum chemistry

13 February 2023, Version 3
This content is a preprint and has not undergone peer review at the time of posting.


The eChem project features an e-book published as a web page, collecting a repository of Jupyter notebooks developed for the dual purpose of explaining and exploring the theory underlying computational chemistry in a highly interactive manner as well as providing a tutorial-based presentation of the complex workflows needed to simulate embedded molecular systems of real biochemical and/or technical interest. For students ranging from beginners to advanced users, the eChem book is well suited for self-directed learning, but workshops led by experienced instructors and targeting student bodies with specific needs and interests can readily be formed from its components. This has been done by using eChem as the base for a workshop directed towards graduate students learning the theory and practises of quantum chemistry, resulting in very positive assessment of the interactive nature of this framework. The members of the eChem team are engaged in both education and research and as a mirroring activity, we develop the open-source software upon which this e-book is predominantly based. The overarching vision and goal of our work is to provide a science- and education-enabling software platform for quantum molecular modeling on contemporary and future high-performance computing systems, and to document the resulting development and workflows in the eChem book.


theoretical chemistry
chemical education
computational chemistry

Supplementary materials

eChem content
This supporting information outline the current content of eChem.
Workshop material
Thi supporting information contains the material used for the eChem workshop at KAIST. This includes instructions sent out to the students (schedule, installation instructions, course plan), notebooks for all sessions, slides for lectures, the echem_kaist.yml environment, suggested projects, student survey, and the results of the questionnaire part of the survey.

Supplementary weblinks


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