References and citation

Primary publications

  1. N. Rønne, A. Aspuru-Guzik, and B. Hammer, Accelerated atomistic diffusion model for realistic catalytic surface structure generation, Physical Review B 110, 235427 (2024). DOI: https://doi.org/10.1103/PhysRevB.110.235427

  2. AGeDi preprint: https://arxiv.org/abs/2507.18314

How this documentation maps to the papers

  • Surface-template workflows and confinement usage correspond to the PRB methodology.

  • The implementation details in this repository provide the software realization of the diffusion framework described in the paper and the AGeDi preprint.

Suggested citation

If you use AGeDi in academic work, cite both the PRB paper and the AGeDi preprint.