MLIP models and typical files for Hydroxylation mechanism of hydroxyapatite nucleation with aspartate assistance under confinement revealed by machine learning molecular dynamics

Contents:

1. Typical AIMD (cp2k) file
2. NEP models: NEP_model-2 was trained with slightly more precise parameters. Accuracy of two models are almost the same. Typical NEP MD file is also included. NEP_model was employed in our manuscript.
3. MACE model: The density obtained by the MACE model is not good. Typical MACE MD file is also included.
4.  Typical analysis files of MDAnalysis. 

ps: Pre-equlibration by classical MD was performed before MLIP MD simulations.