Newest papers

Orbitol: Crystal Generation on Wyckoff Orbits

Ivan Žugec, Joshua Rosenthal, Ivor Lončarić, Jan-Willem van de Meent, Tin Hadži Veljković · 2026 · arXiv (Cornell University)

DOI: 10.48550/arxiv.2610.30086 · cited by 0 works (OpenAlex) · open-access PDF

Chinese

生成型模型通过学习组成和地理学提出了顶级的晶体材料,但无条件的采样对空间组没有直接控制,这限制了像皮埃索电力等反应是否是对称允许的。我们介绍了Orbitol,一个基于Crystallite扩散转换器所建造的晶体发电机,它用Wyckoff轨道代替原子符号。给出一个空间组和占据Wyckoff位置的集合,Orbitol产生了每个轨道的原子类型和自由坐标,加上一个兼容的板块,所以每个有效的结构在所需组的操作中都是无变的。它产生了两个到三个规模的结构,比评估的烤箱上组的对称基线更快。在MP-20上,13%的空间中,我们通过

Machine translation (Meta M2M100); the English original follows.

Abstract

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 operations of the requested group. It generates structures two to three orders of magnitude faster than the symmetry-aware baselines at the evaluated settings. On MP-20, 13.8% of Orbitol's attempts yielded stable or metastable, unique and novel structures that retained the requested space group after relaxation, compared with 10.8% for SGFM, the next best model. We also introduce SPARC, a score that combines retention of the raw detected space group with agreement between the retained-group and training distributions. Finally, we used Orbitol to generate candidates in piezoelectric crystal classes. Of the structures selected by internal screening, 89% passed our density functional theory checks, and 79% also matched no Materials Project or Alexandria entry with the same space group. Their median figure of merit was nine times that of the piezoelectric materials computed in the Materials Project, and 24% of the new candidates ranked in that set's top 10%.

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Topics: Piezoelectricity, Crystal structure, Group (periodic table), Space group, Space (punctuation), Invariant (physics)

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