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Atomistic Generative Diffusion for Materials Modeling

Computational Physics 2025-09-17 v2

Abstract

We present a generative modeling framework for atomistic systems that combines score-based diffusion for atomic positions with a novel continuous-time discrete diffusion process for atomic types. This approach enables flexible and physically grounded generation of atomic structures across chemical and structural domains. Applied to metallic clusters and two-dimensional materials using the QCD and C2DB datasets, our models achieve strong performance in fidelity and diversity, evaluated using precision-recall metrics against synthetic baselines. We demonstrate atomic type interpolation for generating bimetallic clusters beyond the training distribution, and use classifier-free guidance to steer sampling toward specific crystallographic symmetries in two-dimensional materials. These capabilities are implemented in Atomistic Generative Diffusion (AGeDi), an open-source, extensible software package for atomistic generative diffusion modeling.

Keywords

Cite

@article{arxiv.2507.18314,
  title  = {Atomistic Generative Diffusion for Materials Modeling},
  author = {Nikolaj Rønne and Bjørk Hammer},
  journal= {arXiv preprint arXiv:2507.18314},
  year   = {2025}
}

Comments

14 pages, 7 figures

R2 v1 2026-07-01T04:16:50.128Z