From VASP MLFF to LAMMPS: MLIP-based MD Simulations of Lithium Niobate
Автор: Nuwan Dewapriya
Загружено: 2026-01-01
Просмотров: 31
Описание:
I have made public a GitHub repository for a DFT-trained machine-learning interatomic potential (MLIP) for lithium niobate (LiNbO₃): https://github.com/nuwan-d/MLIP_LiNbO...
The repository demonstrates an end-to-end workflow connecting VASP on-the-fly learning to MLIP-accelerated molecular dynamics in LAMMPS, with an example uniaxial tensile simulation and postprocessing.
I hope this is useful to others working on multiscale modeling and simulations.
This research was supported by the Defense Advanced Research Projects Agency (DARPA) CRYSTAL ARC.
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