Chemiscope 1.0: interactive exploration of atomistic data from analysis to dissemination

Chemiscope is an interactive visualization tool for exploring structure-property relationships in molecular and materials datasets (Fraux et al., 2020). It links a map view, e.g. a lowdimensional embedding or property-property scatter plot, to an interactive 3D structure viewer, which streamlines inspection of clusters and outliers by moving between points in feature and property space and the corresponding atomic configurations. Chemiscope 1.0 turns the original browser-based visualizer into a versatile, multi-purpose tool that fits into Python-centric workflows. The same visualization can be rendered as a standalone web viewer, embedded as a Jupyter widget (Granger & Pérez, 2021; Perez & Granger, 2007), included in Streamlit web applications, or integrated into Sphinx-built documentation and sphinx-gallery examples for reproducible software manuals (Nájera et al., 2023). Chemiscope 1.0 also provides support for visualizing datasets directly from widely used atomistic Python toolkits, including ASE (Larsen et al., 2017), MDAnalysis (Gowers et al., 2016), stk (Turcani et al., 2021), and Chemfiles (Fraux et al., 2023).