- Lattice dynamics simulation using machine learning interatomic ...🔍
- Machine learning interatomic potential🔍
- Predicting lattice thermal conductivity via machine learning🔍
- A machine|learned spin|lattice potential for dynamic simulations of ...🔍
- First|principles|based machine learning interatomic potential for ...🔍
- Machine|learning interatomic potentials enable first|principles ...🔍
- Recent advances in machine learning interatomic potentials for ...🔍
- Taking materials dynamics to new extremes using machine learning ...🔍
Lattice dynamics simulation using machine learning interatomic ...
Lattice dynamics simulation using machine learning interatomic ...
The lattice dynamics defines such properties of a system as vibrational density of states and dispersion curves. We use MTP to calculate the ...
Lattice dynamics simulation using machine learning interatomic ...
In this work, a machine-learning approach was applied to obtaining an interatomic potential for lattice dynamics properties calculation with accuracy close ...
Lattice dynamics simulation using machine learning interatomic ...
Semantic Scholar extracted view of "Lattice dynamics simulation using machine learning interatomic potentials" by V. Ladygin et al.
Machine learning interatomic potential: Bridge the gap between ...
The precise determination of these potentials is crucial for reliable molecular dynamics simulations and studying material behaviors under ...
Predicting lattice thermal conductivity via machine learning - Nature
Over the past few decades, molecular dynamics simulations and first-principles calculations have become two major approaches to predict the ...
A machine-learned spin-lattice potential for dynamic simulations of ...
A machine-learned spin-lattice interatomic potential (MSLP) for magnetic iron is developed and applied to mesoscopic scale defects.
Lattice dynamics simulation using machine learning interatomic ...
Lattice dynamics simulation using machine learning interatomic potentials ; Journal: Computational Materials Science, 2020, p. 109333 ; Publisher: Elsevier BV.
First-principles-based machine learning interatomic potential for ...
Based on density functional theory (DFT),19,20 ab initio molecular dynamics (AIMD)21 simulations can accurately describe structures and atomic ...
Machine-learning interatomic potentials enable first-principles ...
Machine-learning interatomic potentials enable first-principles multiscale modeling of lattice thermal conductivity in graphene/borophene heterostructures†.
Recent advances in machine learning interatomic potentials for ...
These methodologies empower ML-IPs to depict the dynamics and thermodynamics of molecules and crystals with remarkable accuracy and efficiency. More efficient ...
Taking materials dynamics to new extremes using machine learning ...
In many cases, the availability of sufficiently accurate but efficient interatomic potentials has become a serious bottleneck for performing these simulations ...
Machine learning interatomic potential for molecular dynamics ...
Ferroelectric perovskites have been ubiquitously applied in piezoelectric devices for decades, among which ecofriendly lead-free ...
Machine learning a universal harmonic interatomic potential for ...
... using FD dataset, for instance, via the compressive sensing lattice dynamics (CSLD) approach.25,26 Meanwhile, the conversion between the FD and ...
arXiv:2403.00113v1 [cond-mat.mtrl-sci] 29 Feb 2024
of high-order phonon anharmonicity and lattice thermal conduc- tivity from molecular dynamics simulations with machine learning poten- tial,” ...
Machine Learning Interatomic Potentials for Global Optimization and ...
Machine Learning Interatomic Potentials for Global Optimization and Molecular Dynamics Simulation ... Introduction to Lattice Dynamics, vol.
Benchmarking machine learning interatomic potentials via phonon ...
The anharmonic Hamiltonian was used to generate molecular dynamics (MD) trajectories, which were used to train three classes of MLIPs: Gaussian approximation ...
Lattice dynamics of Yb x Co 4 Sb 12 skutterudite by machine ...
Request PDF | Lattice dynamics of Yb x Co 4 Sb 12 skutterudite by machine-learning interatomic potentials: Effect of filler concentration and disorder ...
Benchmarking phonon anharmonicity in machine learning ... - arXiv
... dynamics simulation with ... Rajabpour, Recent advances in lattice thermal conductivity calculation using machine-learning interatomic ...
Benchmarking machine learning interatomic potentials via phonon ...
Developing machine learning potential for classical molecular dynamics simulation with superior phonon properties. Wei, Zhiyong; Zhang, Cheng ...
Machine-learning-based interatomic potential for phonon transport ...
We report that the single interatomic potential, developed using Gaussian regression of data from density functional theory calculations, ...