chemiscope
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lab-cosmo
An interactive structure/property explorer for materials and molecules
There are a lot of ML applications working with topological description of molecules (only atoms & bonds between them), an it would be nice to allow them to use chemiscope...
These are some of the feature improvements that could be implemented to the widget: - [x] Add support for Jupyter Lab - [ ] Add an alignment option (i.e. button)...
Below I give the explanation of the hacks employed to make the Jupyter Widget work and display properly. The styling not mentioned here is most probably just a custom design...
Multidimensional properties could be very nice to visualize. We can see two use-cases that could be implemented with the same infrastructure: - DOS plots, where the property is interesting to...
Comes from #139. Adding custom download buttons means that the order has changed and cannot be easily adjusted when one also considers switching from 2D to 3D and vice versa....
ATM when color/size/symbol are not linked to a property, they are set to a default value. Would be nice to have a "manual" setting to allow choosing them, well, manually.
This is a popular representation for bio-molecules, in particular proteins, supported by both JSmol and 3Dmol.js. Two separate people asked for us to support this! This kind of representation requires...
This would allow to look at the evolution of a property in a dataset, in particular trajectories from simulations. This is already achievable by adding a `index` property, and then...
The idea would be to add the ability to show vector properties as arrows, and rank-2 tensorial properties as ellipsoïds, à-la shiftml.org. Additionally, we could represent scalar properties using colors...
Allowing to visualize iso-surfaces, e.g. for electronic density, would be very nice. Most visualization engines support something like this, so the main issues on our side are - [ ]...