Orbitol: Crystal Generation on Wyckoff Orbits

Key points

• Generative models propose crystalline materials by learning composition and geometry, but unconditional sampling gives no direct control over the space group, which constrains whether responses such as piezoelectricity are symmetry-allowed.1
• Given a space group and a collection of occupied Wyckoff positions, Orbitol generates the atom type and free coordinates of each orbit together with a compatible lattice, so every valid structure is invariant under the operations of the requested group.1
• We also introduce SPARC, a score that combines retention of the raw detected space group with agreement between the retained-group and training distributions.1
• Finally, we used Orbitol to generate candidates in piezoelectric crystal classes.1

Sources (1)

• [1]Orbitol: Crystal Generation on Wyckoff Orbits
  arXiv (AI, ML, NLP, CV, robotics, multi-agent) · Oct 21, 05:33 PM

  We present Orbitol, a crystal generator built on the Crystalite diffusion Transformer that replaces atom tokens with Wyckoff-orbit tokens.

  Generative models propose crystalline materials by learning composition and geometry, but unconditional sampling gives no direct control over the space group, which constrains whether responses such as piezoelectricity are symmetry-allowed.

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