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cond-mat.mtrl-sci2025
Generator of Neural Network Potential for Molecular Dynamics: Constructing Robust and Accurate Potentials with Active Learning for Nanosecond-scale Simulations
Naoki Matsumura, Yuta Yoshimoto, Tamio Yamazaki +5
Neural network potentials (NNPs) enable large-scale molecular dynamics (MD) simulations of systems containing >10,000 atoms with the accuracy comparable to ab initio methods and pl…
cond-mat.mtrl-sci2024
A chemical bond-based machine learning model for dipole moment: Application to dielectric properties of liquid methanol and ethanol
Tomohito Amano, Tamio Yamazaki, Shinji Tsuneyuki
We introduce a versatile machine-learning scheme for predicting dipole moments of molecular liquids to study dielectric properties. We attribute the center of mass of Wannier funct…