Parallel session 1

[C06-1-05] Schemes of Training Machine-Learning Interatomic Potential for Application to Molecular Dynamics Simulations with Higher Accuracy

*Kohei Shimamura¹, Ayu Irie¹, Daisuke Wakabayashi^2,3, Akihide Koura¹, Fuyuki Shimojo¹ (1. Department of Physics, Kumamoto University (Japan), 2. Institute of Materials Structure Science, High Energy Accelerator Research Organization (Japan), 3. Department of Materials Structure Science, Graduate University for Advanced Studies (Japan))

On-demand video

Keywords:Machine-Learning Interatomic Potential, Molecular Dynamics, Free Energy, Themal Conductivity, First-Principles Calculation