This repository shows an example how to use the coordinates of atoms predicted by deep learning as implemented in AtomAI to create a corresponding ASE object and perform MD simulations.
Notebook:
Publication: A. Ghosh, M. Ziatdinov, O. Dyck, B. G. Sumpter and S. V. Kalinin, Bridging microscopy with molecular dynamics and quantum simulations: an atomAI based pipeline. npj Comput Mater 8, 74 (2022). https://doi.org/10.1038/s41524-022-00733-7