chemiscope
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lab-cosmo
An interactive structure/property explorer for materials and molecules
There were several quirks with the widgets - invisible scrollbar, invisible meta label, ... This should fix them.
Hi all, I'm just having a first play around with chemiscope so apologies if there is a very simple answer I'm missing. I've currently got the library running through Flask...
Enable saving of widget settings, so one could call ``` widget = chemiscope.show(..., settings=dict(...)) widget.save('chemiscope.json.gz') ``` and have the settings save with the widget.
Android+ chrome browser. Page loads fine but there are frequent errors when interacting with it. Also, modals are partly, out completely, invisible when the page is displayed vertically.
Would be interesting to have the possibility of coloring atoms by an atomic property. The option could be active any time there are environment properties defined, and it could use...
Hi, I was wondering how complex it would be to include PBCs in the calculation and display of atoms within the cutoff radius for an atom. At least from my...
Fix #78 For now, it is possible to visualize 1D properties as line plots (e.g. DOS plots or SOAP vectors) and 3D scatter plots in the table cells in the...
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).
When the cutoff is missing in ```python a = 5 GaAs_cubic = ase.Atoms("8Ga", positions=[[0,0,0], [a,0,0], [0,a,0], [0,0,a], [a,a,0], [a,0,a], [0,a,a], [a,a,a]], cell=[a,a,a]) properties = {} properties["name1"] = { "target": "atom",...
This is a resurrection of #81, which addresses #79, ascribing selective opacity to points in the main trace. I've opened a new pull request because I've taken a different approach...