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.