Chemiscope: interactive structure/property explorer for materials and molecules

Welcome to the documentation of the chemiscope visualization tool, an interactive structure/property explorer for materials and molecules. The goal of chemiscope is to provide interactive exploration of large databases of materials and molecules and help researchers to find structure-properties correlations inside such databases. The screenshot below shows an example of such database being visualized with chemiscope. The first part of this documentation describes the default interface of chemiscope and how to use it with your own database, both using the stand-alone viewer or through the python module and/or the jupyter widget.


Screenshot of the Qm7b database visualized in the default chemiscope viewer

Chemiscope is built around re-usable components, that can be arranged in different manners to create visualization adapted to different kinds of data. The second part of this documentation explains how to build the code and use it in your own website to create new interfaces.

Getting and citing chemiscope

Chemiscope is distributed under an open-source license, and you are welcome to use it and incorporate it into your own research and software projects. You can get the source from the github repository. If you find it useful, we would appreciate a citation to the chemiscope paper:

G. Fraux, R. K. Cersonsky, M. Ceriotti, Chemiscope: Interactive Structure-Property Explorer for Materials and Molecules. Journal of Open Source Software 5 (51), 2117 (2020)

If you incorporate chemiscope components into a software project, a link back to the chemiscope homepage is the preferred form of acknowledgement.

What’s in this documentation?