[[C]C302-2vn] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

4:35 PM - 4:45 PM JST(7:35 AM - 7:45 AM UTC)Japanese

[[C]C302-2vn-05] Evaluation of Errors in Energy Gradients via Data-Driven Clustering of Atoms Based on Local Environments

○Aoi Miyazaki¹, Yuya Nakajima^2,3, Junji Seino^1,2 (1. Waseda Advanced Science and Engineering, 2. Waseda Research Institute forScience and Engineering, 3. ENEOS Corporation)

Keywords:

DFT functionals,Machine learning potential,Energy gradient,Clustering,Error database