A voxelized density representation of crystal unit cells is encoded and decoded by a VAE, with a U-Net segmenting atoms and species, enabling reconstruction and latent-space interpolation.
Grammar variational autoen- coder
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Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures
A voxelized density representation of crystal unit cells is encoded and decoded by a VAE, with a U-Net segmenting atoms and species, enabling reconstruction and latent-space interpolation.