Chemiscope: interactive structure-property explorer for materials and molecules

Chemiscope is a graphical tool for the interactive exploration of materials and molecular databases, correlating local and global structural descriptors with the physical properties of the different systems; as well as a library of re-usable components useful to create new interfaces.

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. 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 (https://chemiscope.org) is the preferred form of acknowledgement.

Documentation

You may be interested in particular about how to create a visualization of your own dataset.

If you would like to generate a simple chemiscope for your dataset, we have a Google Colab notebook that can help!

Getting help for using chemiscope

If you want to get help when using chemiscope either as a JavaScript/TypeScript library inside your own project; or for creating input files for the default visualizer at https://chemiscope.org, you can open a Github issue with your question; or send an email to the developers (you can find these emails on the lab webpage: https://www.epfl.ch/labs/cosmo/people/)

Getting the python package and using chemiscope in Jupyter notebooks

Using chemiscope in a Jupyter notebook should be as easy as

pip install chemiscope

This also allows to generate chemiscope JSON files that can be viewed on http://chemiscope.org

If you need to build and install a development version, you should have all the npm stack installed, and then just run

git clone https://github.com/lab-cosmo/chemiscope
cd chemiscope
pip install .

Getting and running the web app locally

git clone https://github.com/lab-cosmo/chemiscope
cd chemiscope
npm install
npm start

# navigate to localhost:8080

Building the code to use it in other projects

git clone https://github.com/lab-cosmo/chemiscope
cd chemiscope
npm install
npm run build

# Include dist/chemiscope.min.js or dist/molecule-viewer.min.js
# in your own web page

See [app/] or the documentation for an example of how to create a webpage using chemiscope.

sphinx and sphinx-gallery integration

Chemiscope provides also extensions for sphinx and sphinx-gallery to include chemiscope viewers within the documentation of a Python package. See the documentation for a discussion of the setup and a few examples.

License and contributions

If you are interested in contributing to chemiscope, please have a look at our contribution guidelines

Chemiscope itself is distributed under the 3-Clauses BSD license. By contributing to this repository, you agree to distribute your contributions under the same license.