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Published 20 hours ago • verified publisher icon lab-cosmo

Write an example/recipe for going from structure to chemiscope input

Open Luthaf opened this issue 4 years ago • 1 comments

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 avatar Feb 05 '21 15:02 Luthaf

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

Luthaf avatar Jan 24 '22 14:01 Luthaf