Výsledky vyhledávání - "Mori, Hideki"

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AENET-LAMMPS and AENET-TINKER: Interfaces for Accurate and Efficient Molecular Dynamics Simulations with Machine Learning Potentials

Autor: Chen, Michael S., Morawietz, Tobias, Mori, Hideki, Markland, Thomas E., Artrith, Nongnuch

Publikováno v: J. Chem. Phys. 155, 074801 (2021)

Machine learning potentials (MLPs) trained on data from quantum-mechanics based first-principles methods can approach the accuracy of the reference method at a fraction of the computational cost. To facilitate efficient MLP-based molecular dynamics (

Externí odkaz: http://arxiv.org/abs/2107.11311

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Artificial neural network molecular mechanics of iron grain boundaries

Autor: Shiihara, Yoshinori, Kanazawa, Ryosuke, Matsunaka, Daisuke, Lobzenko, Ivan, Tsuru, Tomohito, Kohyama, Masanori, Mori, Hideki

This study reports grain boundary (GB) energy calculations for 46 symmetric-tilt GBs in alpha-iron using molecular mechanics based on an artificial neural network (ANN) potential and compares the results with calculations based on the density functio

Externí odkaz: http://arxiv.org/abs/2106.12745

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