I have a number of 3D datasets (point by point values in a rastered 3D grid) representing valence electron density in a number of crystals with the same structure but containing different elements.
I want to be able to compare two datasets and come up with a quantitative measure of their agreement - for example, comparing experimental and calculated datasets. This may involve removing an offset or rescaling one of the datasets, as appropriate.
I also want to analyse the data and measure the amount of electron density associated with each atom, for example, or the amount of electron density associated with particular atom layers. Presumably, this will involve defining regions in space - Voronoi cells in the case of atoms, or layers with finite thickness - and somehow summing the electron density in each region.
Can anyone recommend the best way to perform these sorts of calculations?
I already use VESTA for plotting the 3D data, but it contains no tools for analysing or comparing data and so is not an answer to the question I asked...
I do not know whether VESTA has provisions that allows the user to introduce some new functions. You must knowing better.
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