MLIP models and typical files for Hydroxylation mechanism of hydroxyapatite nucleation with aspartate assistance under confinement revealed by machine learning molecular dynamics
Abstract
Contents: Typical AIMD (cp2k) file 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. MACE model: The density obtained by the MACE model is not good. Typical MACE MD file is also included. Typical analysis files of MDAnalysis. ps: Pre-equlibration by classical MD was performed before MLIP MD simulations.
Fields of Study & Subjects
Machine Learning in Materials Science
Calcium Carbonate Crystallization and Inhibition
Bone Tissue Engineering Materials
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 5 February 2026
- Document type
- Dataset