• Corpus ID: 238634584

Crystal Diffusion Variational Autoencoder for Periodic Material Generation

@article{Xie2021CrystalDV,
  title={Crystal Diffusion Variational Autoencoder for Periodic Material Generation},
  author={Tian Xie and Xiang Fu and Octavian-Eugen Ganea and Regina Barzilay and T. Jaakkola},
  journal={ArXiv},
  year={2021},
  volume={abs/2110.06197}
}
Generating the periodic structure of stable materials is a long-standing challenge for the material design community. This task is difficult because stable materials only exist in a low-dimensional subspace of all possible periodic arrangements of atoms: 1) the coordinates must lie in the local energy minimum defined by quantum mechanics, and 2) global stability also requires the structure to follow the complex, yet specific bonding preferences between different atom types. Existing methods… 
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33 Citations
Highly Influential Citations
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Background Citations
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7

33 Citations

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