DiffCrysGen: A Score-Based Diffusion Model for Design of Diverse Inorganic Crystalline Materials

TL;DR

DiffCrysGen is a novel score-based diffusion model that jointly generates diverse, valid inorganic crystal structures from data, streamlining the design process for functional materials.

Contribution

It introduces a fully data-driven, end-to-end diffusion model that bypasses complex priors and modular architectures for crystal generation.

Findings

Successfully generated stable, diverse crystal structures.

Effectively designed rare-earth-free magnetic materials.

Learned crystallographic symmetry and chemical validity from data.

Abstract

Crystal structure generation is a foundational challenge in materials discovery, particularly in designing functional inorganic crystalline materials with desired properties. Most existing diffusion-based generative models for crystals rely on complex, hand-crafted priors and modular architectures to separately model atom types, atomic positions, and lattice parameters. These methods often require customized diffusion processes and conditional denoising, which can introduce additional model complexities and inconsistencies. Here we introduce DiffCrysGen, a fully data-driven, score-based diffusion model that jointly learns the distribution of all structural components in crystalline materials. With crystal structure representation as unified 2D matrices, DiffCrysGen bypasses the need for task-specific priors or decoupled modules, enabling end-to-end generation of atom types, fractional coordinates, and lattice parameters within a single framework. Our model learns crystallographic symmetry and chemical validity directly from large-scale datasets, allowing it to scale to complex materials discovery tasks. As a demonstration, we applied DiffCrysGen to the design of rare-earth-free magnetic materials with high saturation magnetization, showing its effectiveness in generating stable, diverse, and property-aligned candidates for sustainable magnet applications.