8 citations · 29 across the 10 of their papers we have counts for
3 papers · 1 filter
Atomic cluster expansion force field based thermal property material design with density functional theory level accuracy in non-equilibrium molecular dynamics calculations over sub-million atoms
Takumi Araki, Shinnosuke Hattori, Toshio Nishi +1
Non-equilibrium molecular dynamics (NEMD) techniques are widely used for investigating lattice thermal conductivity. Recently, machine learning force fields (MLFFs) have emerged as…
Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization
Hikaru Ibayashi, Taufeq Mohammed Razakh, Liqiu Yang +8
Neural-network quantum molecular dynamics (NNQMD) simulations based on machine learning are revolutionizing atomistic simulations of materials by providing quantum-mechanical accur…
Bending Deformation Driven by Molecular Rotation
Pedro A. Santos-Florez, Shinnosuke Hattori, Qiang Zhu
In recent years, certain molecular crystals have been reported to possess surprising flexibility by undergoing significant elastic or plastic deformation in response to mechanical…