[10p-S101-1~6] Future of informatics applications - Global trends, interdisciplinary collaboration, and new challenges -

1:30 PM - 2:00 PM JST(4:30 AM - 5:00 AM UTC)

[10p-S101-2] Development of r2SCAN level machine learning interatomic potential and its applications

〇So Takamoto¹ (1.PFN)

Keywords:

molecular dynamics,machine learning interatomic potential,universal interatomic potential

We have started constructing a dataset based on the meta-GGA level r2SCAN to further improve the accuracy of the universal machine learning potential PFP. By simultaneously utilizing the existing large-scale PBE dataset and the high-accuracy r2SCAN dataset for training, we achieved a balance between reproducing a wide range of energy landscapes and maintaining high precision. The resulting model successfully reproduced properties such as crystal formation energy, melting point, and liquid density.