Table 3 Number of crystals

From: Towards end-to-end structure determination from x-ray diffraction data using deep learning

Crystal System

Train

Val

Test

Trigonal

9177

241

237

Cubic

16378

250

500

  1. All samples are obtained from the Materials Project46. Training data consists of a mix of stable and unstable crystals, while validation and testing data is purely stable. We conduct a separate experiment on each crystal system.
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