3D plot of crystal structure

[#1]

Has anyone done this, is there any example?

I would like to use JMP's 3D plotting capabilities to understand Location of Atoms in a Crystal lattice, to plot some crystallographic planes etc.

[#2]

Hmm, I don't think this is easily to be done. The knots (aka molecules) could be represented by dots, using color by column (for the element). However the tough part would be the correct connection and possible free arms. 

I'd be happy if someone knows a solution or has implemented one already, I'd love to see this working. 

my2cents

[#3]

If you have the coordinates of the unit cell, you could just plot it in Scatterplot 3D. You'd have to do the translations yourself to flesh out the unit cell from the basis set you get in the CIF files, though. Coloring the atoms should be easy enough in Scatterplot 3D

best,

M

[#4 · Accepted solution]

If you are thinking of writing your own JSL using the 3D SceneBox, Third Branch 4K Video might give you some ideas about what is feasible. Also check out the examples in the sampledata/scene3d directory.

Also, checkout the Graph3DBox in the scripting index. It doesn't do much more than the example, but it doesn't require learning OpenGL commands either.

Graph3DBox in scripting index

[#5]

Thank you, Craig, @Craige_Hales . I missed this. 

[#6]

Thanks  Craige!

• It looks like this video can be done with JSL?

https://www.youtube.com/watch?v=KKr91v7yLcM

[#7]

the green pea parts should be straight forward; shadows are not something JMP's use of OpenGL does except by trickery, like Animated 3D Spider Model 

@Paul_Nelson 

[#8]

@Craige_Hales unfortunately I was not able to figure out how to do simple shapes as Spheres, planes and lines in the Scene.

The Vector in the example is very impressive, but I Need simple shapes also. The Show properties command gives only three possibilities for adding markers, Ellipsoids and vectors.

The platform is experimental, so would you recommend me to do Scenes with many spheres, some planes and lines in OpenGL or is there a way to do it in Graph 3D Box? Thanks!

  Add Markers [Action] [Scripting Only] (Draws n markers on the plot.)
  Add Ellipsoid [Action] [Scripting Only] (Draws an ellipsoid on the plot.)
  Add Vector [Action] [Scripting Only] (Draws a vector or arrow on the plot.)

[#9]

Good use of show properties to discover the limited set of capabilities in the Graph3D box! If you need general drawing, you'll have to go with the SceneBox OpenGL code. 

@Paul_Nelson