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sparks-baird / palette-dft-relaxation-surrogate

Pallete image processing models (e.g. JPEG restoration, inpainting), adapted to act as a surrogate model for density functional theory (DFT) relaxation of crystal structures and structure prediction.
MIT License
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What do the directions represent in the crystal representation? #6

Open sgbaird opened 2 years ago

sgbaird commented 2 years ago

@michaeldalverson, I remember you had a distance matrix, but I'm forgetting what the direction matrices are supposed to represent. Could you remind me?

michaeldalverson commented 2 years ago

The distance matrix was basically just an adjacency matrix that would represent the distance from one atom to every other atom. I can send you the PowerPoint slides that had the illustration on them if that would help.

sgbaird commented 2 years ago

That was for the first "page" though, right? What about the next 3 pages? I.e. the last 64x64x3

That would be great to see the PPT. Taylor's GDrive or slack works

michaeldalverson commented 2 years ago

The last three would just be direction specific. So page 2 would be x, page 3 is y, and page 4 is z.

sgbaird commented 2 years ago

Oh gotcha, so those define the x, y, z coordinates/positions then, if I'm interpreting correctly. Thanks for clarifying and for sharing the PPT