Jupyter widgets and extensions for education and research in computational physics and chemistry

Abstract

Python and Jupyter are becoming increasingly popular tools for computational physics and chemistry research and education. Interactive notebooks are a precious tool for creating graphical user interfaces and teaching materials, and Jupyter widgets constitute the core of their interactive functionality. Packages and libraries which offer a broad range of widgets for general purposes exist, but the lack of specialized widgets for computational physics, chemistry and materials science implies significant time investments for the development of effective Jupyter notebooks for research and education in these domains. Here, we present custom Jupyter widgets that we have developed to target the needs of these research and teaching communities. These widgets constitute high quality interactive graphical components and can be employed, for example, as tools to visualize and manipulate data, or to explore different visual representations of concepts, illuminating the relationships existing between them. In addition, we discuss the JupyterLab extensions that we developed to modify the JupyterLab interface for an enhanced user experience when working with various applications within the targeted scientific domains.