[G] Simulation of Phase transformations and Data Science

[154] The machine learning models in molecular dynamic simulation

*YAN LUCHUN^1,2, Enoki Masanori¹, Ohtani Hiroshi¹ (1. IMRAM, Tohoku Univ., 2. USTB)

Keywords:AIMD、machine learning、DPMD、prediction model、liquid metal

In the present study, we evaluated the force fields and thermodynamic quantities for liquid metals by means of the machine learning method and compared the results with those by the AIMD calculation.