Table 1 from "A generative material transformer using Wyckoff representation"
Filtering results on the 3 million generated structures (Nbatch = 150, 000). Columns include sampling temperature T, successfully optimized structures Nopt, novel inserted structures Nnovel, and stable structures meeting thresholds of 0.001, 0.050, and 0.100 eV/atom.
Check out the paper here. It's a short read. I recommend checking it out. Although not very technical (just machine learning concepts that have been explored elsewhere), the creativity and simplicity
1mo
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