Haptic Quantum Chemistry Learning Environment

Within the ETH+ Future Learning Initiative, we investigated how utilising haptic force-feedback can facilitate chemistry learning [1]. Students frequently have difficulties learning about concepts that are imperceivable [2] and in chemistry in particular, this difficulty is further increased due to the emergent nature of the domain [3]. We argued that making these concepts available to our senses will create grounding opportunities for these concepts [4]. To that end, we developed a graphical user interface that can be connected to a haptic device which allows the learner to feel the attraction or repulsion corresponding to the energy gradient at the selected atom in accordance with the underlying principles of quantum mechanics [5], [6]. The Innovedum fund supported the front-end development of this environment by providing the technical expertise. Since a graphically optimal interface is crucial for learning, we optimised the user experience in a user study with ETH bachelor students. Since completion of the software development, we have applied and are currently applying the environment in four studies with bachelor students (Müller et al., submitted, Müller et al., in preparation). Specifically, we designed two studies in the context of a practical course and two studies as voluntary additions to lecture courses. The software SCINE Heron is openly available [7].

[1] C. H. Müller, ‘Facilitating Learning of Quantum Chemical Concepts through Grounding in Sensory Experience’, in General Proceedings of the ISLS Annual Meeting 2022, 2022.
[2] K. Niebert and H. Gropengiesser, ‘Understanding Starts in the Mesocosm: Conceptual metaphor as a framework for external representations in science teaching’, Int. J. Sci. Educ., vol. 37 , pp. 903–933, 2015, doi: 10.1080/09500693.2015.1025310.
[3] H. Tümay, ‘Reconsidering learning difficulties and misconceptions in chemistry: emergence in chemistry and its implications for chemical education’, CERP, vol. 17, pp. 229–245, 2016, doi: 10.1039/c6rp00008h.
[4] M. J. Nathan, Foundations of embodied learning: a paradigm for education. New York, NY: Routledge, 2022.
[5] M. P. Haag and M. Reiher, ‘Real-time quantum chemistry’, Int J Quantum Chem, vol. 113, pp. 8–20, 2013, doi: 10.1002/qua.24336.
[6] K. H. Marti and M. Reiher, ‘Haptic quantum chemistry’, J Comput Chem, vol. 30, pp. 2010–2020, 2009, doi: 10.1002/jcc.21201.
[7] M. Bensberg, G. P. Brandino, Y. Can, M. Del, S. A. Grimmel, M. Mesiti, C. H. Müller, M. Steiner, P. L. Türtscher, J. P. Unsleber, M. Weberndorfer, T. Weymuth, M. Reiher, ‘qcscine/heron: Release 1.0.0’. Zenodo, 2022. doi: 10.5281/ZENODO.7038388.

We incorporated the haptic learning experience in a practical course for chemistry and chemistry-related students of ETH Zurich (Müller et al., submitted). The course offered a set of physical chemical experiments. We offered a one-day experiment that introduced the students to computational chemistry. Before inclusion of the interactive learning experience, the students were directly confronted with traditional computational methods. This includes the creation of an input file including many abstract keywords, the running of the program ORCA [1] that appears to the students mainly as a black box and the interpretation of the output file. Although the students were introduced carefully to the calculations taking place in the background, the lack of visual and otherwise sensual feedback made it difficult for them to grasp the procedure intuitively. In the implementation of the course of 2022 and 2023, we added an interactive part to the course in which the students could experience both visually and haptically the energy minimisation process. To investigate the effect of the haptic feedback specifically, we compared students who received haptic feedback to students who only received visual feedback. The students could pick an atom and pull it away or towards other atoms. While doing so, the students felt the force corresponding to the energy gradient at the position of this atom. This means that they could feel the repulsion of the activation barrier or the attraction towards the product structure after overcoming it. This prepared them for the more traditional way of performing quantum chemical calculations with ORCA. If the students provided informed consent, we further gathered data on their spatial ability, gender, prior chemical knowledge, and after the experience on their curiosity, awareness of knowledge gaps and affective emotions. This allowed us to make sure that all genders and people with differing spatial ability profited equally from the experience. Furthermore, we performed two more studies, one with second semester students and one with sixth semester students as voluntary additions to lecture courses. Overall, the students showed great interest and enjoyed working with SCINE Heron [2].

[1] Neese, F. The ORCA program system. WIREs Comput. Mol. Sci. 2012, 2, 73–78.
[2] M. Bensberg, G. P. Brandino, Y. Can, M. Del, S. A. Grimmel, M. Mesiti, C. H. Müller, M. Steiner, P. L. Türtscher, J. P. Unsleber, M. Weberndorfer, T. Weymuth, M. Reiher, ‘qcscine/heron: Release 1.0.0’. Zenodo, 2022. doi: 10.5281/ZENODO.7038388.

The project goals were achieved in that we successfully developed SCINE Heron and released it to the public [1]. We were able to optimise the environment based on results of a user study and could successfully implement the experience into a course. In the first iteration of this course, we found that the haptic feedback hindered the learning slightly and that students interacting with the molecules in real-time and being able to just observe the energy minimisation visually profited more from the experience (Müller et al., submitted). We were able to attribute this to the lack of preparation for the haptic representation as the students were not able to connect the haptic feedback to the change in energy accurately and hence found it rather distracting than informing. In this study, we refrained from guiding the students strongly as we did not want to bias the results. We changed this in the second iteration of the course, where we made the metaphor between the chemical reaction and the macroscopic experience of force explicit (study still ongoing). Furthermore, we are conducting a study with sixth semester students to explore how higher prior knowledge might influence the impact of the interactive quantum chemistry experience. By further optimising the level of guidance needed in such an environment and by calibrating the prior knowledge needed to appreciate the experience, we can be more specific about the timing of and the support during the learning experience. In our studies, we found that the interactive experience can be beneficial both in a regular course and as a voluntary additional activity. Both options could be possible ways forward.
Finally, there are preliminary plans to include SCINE Heron in educational contexts beyond ETH, specifically at the University of Münster.

[1] M. Bensberg, G. P. Brandino, Y. Can, M. Del, S. A. Grimmel, M. Mesiti, C. H. Müller, M. Steiner, P. L. Türtscher, J. P. Unsleber, M. Weberndorfer, T. Weymuth, M. Reiher, ‘qcscine/heron: Release 1.0.0’. Zenodo, 2022. doi: 10.5281/ZENODO.7038388.

• Other conference presentations: Facilitating Learning of Quantum Chemical Concepts through Grounding in Sensory Experience
• SCINE Interactive: A quantum-based virtual learning environment for chemistry with haptic feedback