spozdn / chemiscope

An interactive structure/property explorer for materials and molecules

Chemiscope: interactive structure-property explorer for materials and molecules

Chemiscope is an 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.

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 and running the code

git clone https://github.com/cosmo-epfl/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/cosmo-epfl/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 a examples of how to create a webpage using chemiscope.

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.