4 papers · 1 filter
Machine-Learning Potentials for sodium-potassium chloride mixtures: Predicting thermophysical properties and phase behavior of multicomponent salts
Karim Zongo, Hao Sun, Zijian Meng +3
Predicting the properties of multicomponent molten salts using density functional theory (DFT) remains challenging because the spatial and temporal scales required to evaluate tran…
Accelerating Moment Tensor Potentials through Post-Training Pruning
Zijian Meng, Karim Zongo, Matthew Thoms +2
Moment Tensor Potentials (MTPs) are machine-learning interatomic potentials whose basis functions are typically selected using a level-based scheme that is data-agnostic. We introd…
A Kokkos-Accelerated Moment Tensor Potential Implementation for LAMMPS
Zijian Meng, Karim Zongo, Edmanuel Torres +3
We present a Kokkos-accelerated implementation of the Moment Tensor Potential (MTP) for LAMMPS, designed to improve both computational performance and portability across CPUs and G…
A unified moment tensor potential for silicon, oxygen, and silica
Karim Zongo, Hao Sun, Claudiane Ouellet-Plamondon +1
Si and its oxides have been extensively explored in theoretical research due to their technological and industrial importance. Simultaneously describing interatomic interactions wi…