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Arxiv

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Image Credit: Arxiv

Discovery of 2D Materials via Symmetry-Constrained Diffusion Model

  • A symmetry-constrained diffusion model (SCDM) has been introduced to generate 2D materials that adhere to symmetry principles.
  • The model incorporates Wyckoff positions and space group symmetries to ensure the diversity and quality of generated structures.
  • Through DFT calculations, 843 energetically stable materials were identified out of 2,000 candidate structures.
  • Six selected candidates were further analyzed for stability, including phonon band structure and electronic properties evaluations.

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