Ivan Žugec, Joshua Rosenthal, Ivor Lončarić, Jan-Willem van de Meent, Tin Hadži Veljković · 2026 · arXiv
DOI: 10.48550/arXiv.2610.30086 · open-access PDF
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. We present Orbitol, a crystal generator built on the Crystalite diffusion Transformer that replaces atom tokens with Wyckoff-orbit tokens. 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 o
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