Generating Symmetric Materials using Latent Flow Matching

• URL: http://arxiv.org/abs/2605.10115v1
• Date: Mon, 11 May 2026 07:32:01 GMT
• Title: Generating Symmetric Materials using Latent Flow Matching
• Abstract summary: We introduce SymADiT, a symmetry-aware variant of the All-atom Diffusion Transformer (ADiT)<n>By forcing the output of the generative model to adhere to the symmetry restrictions imposed by the generated crystal's space group, the generated materials exhibit more realistic symmetry properties.
• Score: 16.71187037938193
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: Tackling the task of materials generation, we aim to enhance the previously proposed All-atom Diffusion Transformer (ADiT) by introducing SymADiT, a symmetry-aware variant. To do so, we use a representation of materials based on Wyckoff positions. We follow ADiT and perform generative modelling in latent space, adapted to our symmetry-aware representation. By forcing the output of the generative model to adhere to the symmetry restrictions imposed by the generated crystal's space group and each atom's Wyckoff-position, the generated materials exhibit more realistic symmetry properties. We benchmark our method against both symmetry-aware and symmetry-agnostic models for materials generation and show competitive performance, generating stable, symmetric materials with a simple Transformer architecture.

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