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lab-cosmo / chemiscope

An interactive structure/property explorer for materials and molecules
http://chemiscope.org
BSD 3-Clause "New" or "Revised" License
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Write an example/recipe for going from structure to chemiscope input #114

Open Luthaf opened 3 years ago

Luthaf commented 3 years ago

There should be an example (maybe in https://github.com/cosmo-epfl/kernel-tutorials/) on how to go from structure to chemiscope, using SOAP and PCA (maybe KPCovR).

Luthaf commented 2 years ago

We now have an example since #166 (https://github.com/lab-cosmo/chemiscope/blob/83f9929b2d226383fcf57bd1173546033e50fba5/python/examples/molecular_map.py), we only need to display it properly in the documentation