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ninarina12 / phononDoS_tutorial

Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"
MIT License
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Adding extra phonons to dataset #1

Closed Kozlan-TA closed 11 months ago

Kozlan-TA commented 11 months ago

Hello! I am trying to add new phonon data to dataset, but I don't understand how to normalize phononDOS like you. I downloaded phonon data from materials project (same structures), but using cutoff to 1000 cm^(-1) and minmax normalization makes results much weaker. Please, can you tell how you transformed phonon density of states for dataset?

ninarina12 commented 11 months ago

Hi! We did some additional preprocessing to the phononDoS to downsample spectra down to 51 points, detailed here: https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fadvs.202004214&file=advs2492-sup-0001-SuppMat.pdf. The gist of it was to smooth the raw spectra using a Savitzky-Golay filter of window length 101 and polynomial order 3, and then interpolate the smoothed spectra to 51 evenly-spaced points from 0-1000 cm^(-1). Representative examples of the before and after are shown in the linked pdf.

Kozlan-TA commented 11 months ago

Hello again, sorry for delay. I successfully made it. Thanks for explaining this to me!