Cover Image

A Kokkos-Accelerated Moment Tensor Potential Implementation for LAMMPS

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Meng, Zijian, Zongo, Karim, Torres, Edmanuel, Maxwell, Christopher, Grant, Ryan Eric, Béland, Laurent Karim
Format:	Preprint
Published:	2025
Subjects:	Materials Science
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Accelerating Moment Tensor Potentials through Post-Training Pruning
by: Meng, Zijian, et al.
Published: (2025)

Small-Cell-Based Fast Active Learning of Machine Learning Interatomic Potentials
by: Meng, Zijian, et al.
Published: (2025)

A unified moment tensor potential for silicon, oxygen, and silica
by: Zongo, Karim, et al.
Published: (2023)

Amorphous silicon structures generated using a moment tensor potential and the activation relaxation technique nouveau
by: Zongo, Karim, et al.
Published: (2025)

Benchmarking 34 OpenKIM Nickel Potentials with an Emphasis on Surfaces and Extended Defects
by: Thoms, Matthew, et al.
Published: (2025)

Revisit Many-body Interaction Heat Current and Thermal Conductivity Calculation in Moment Tensor Potential/LAMMPS Interface
by: Tai, Siu Ting, et al.
Published: (2024)

Investigating the effect of Cu$^{2+}$ sorption in montmorillonite using density functional theory and molecular dynamics simulations
by: Pedram, Yalda, et al.
Published: (2023)

Extending Hamiltonian-Adaptive Resolution Simulation to Interfaces: An Updated LAMMPS Implementation and Application to Porous Solids
by: Sudhakar, Hari Haran, et al.
Published: (2026)

Graphene Growth on Copper Substrate by LAMMPS Simulation
by: Hong, Lizhe
Published: (2025)

Accelerating Structure Prediction of Molecular Crystals using Actively Trained Moment Tensor Potential
by: Rybin, Nikita, et al.
Published: (2024)

Magnetic Properties of Potential Li-ion Battery Materials
by: Akanda, Md Rakibul Karim, et al.
Published: (2025)

Evaluating Moment Tensor Potential in Ag-Cu Alloy: Accuracy, Transferability, and Phase Diagram Fidelity
by: Nitol, Mashroor S., et al.
Published: (2025)

Fitting to magnetic forces improves the reliability of magnetic Moment Tensor Potentials
by: Kotykhov, Alexey S., et al.
Published: (2024)

A Software Package for Generating Robust and Accurate Potentials using the Moment Tensor Potential Framework
by: Roberts, Josiah, et al.
Published: (2025)

Thermophysical Properties of Molten FLiNaK: a Moment Tensor Potential Approach
by: Nikita, Rybin, et al.
Published: (2024)

Evaluating LLM-generated code for domain-specific languages: molecular dynamics with LAMMPS
by: Holbrook, Ethan, et al.
Published: (2026)

Multiple Frequency Steps in Synthetic Antiferromagnet Based Double Spin Josephson Junctions Using CoFeB and Fe3Sn
by: Akanda, Md Rakibul Karim
Published: (2024)

Predicting Methane Adsorption in Metal-Substituted MOFs: A Comparative Study between Density Functional Theory and Machine Learning
by: Aljamal, Karim, et al.
Published: (2025)

Practical Insights to Thin Film Dewetting
by: Gadelrab, Karim, et al.
Published: (2026)

Towards Accurate and Scalable High-throughput MOF Adsorption Screening: Merging Classical Force Fields and Universal Machine Learned Interatomic Potentials
by: Bonakala, Satyanarayana, et al.
Published: (2025)

Actively-trained magnetic Moment Tensor Potentials for mechanical, dynamical, and thermal properties of paramagnetic CrN
by: Kotykhov, Alexey S., et al.
Published: (2024)

Atomistic modeling of the hygromechanical properties of amorphous Polyamide 6,6
by: Gadelrab, Karim, et al.
Published: (2026)

A Quantum Computing Approach to Simulating Corrosion Inhibition
by: Elgammal, Karim, et al.
Published: (2024)

Is the Future of Materials Amorphous? Challenges and Opportunities in Simulations of Amorphous Materials
by: Madanchi, Ata, et al.
Published: (2024)

Radiation-induced segregation in dilute Fe-Cr: A rate-theory framework for the Cr enrichment-depletion transition at the grain boundary
by: Oplinger, Russell, et al.
Published: (2026)

A Comprehensive Computational Framework for Materials Design, Ab Initio Modeling, and Molecular Docking
by: Akanda, Md Rakibul Karim, et al.
Published: (2026)

Calculating Magnetic Properties of Two-Dimensional Materials for Memory Applications
by: Akanda, Md Rakibul Karim, et al.
Published: (2024)

High-Throughput Computational Exploration of MOFs for Short-Chain PFAS Removal
by: Zhang, Mengru, et al.
Published: (2026)

Separation and Improvisation of a Unique Natural Cellulosic Fiber From the Exterior Sheet of Bangladeshi Amaranthus viridis
by: Md. Redwanul Islam, et al.
Published: (2025)

Optical refractive index measurements of AlGaAs at high temperature for fully automated molecular beam epitaxy growth of Bragg mirrors
by: Gadras, Pierre, et al.
Published: (2025)

Assessing the Prospect of Sustainable Biocomposites Produced From Corn Starch and Reinforced With Jute Spinning Mills Waste
by: Md. Redwanul Islam, et al.
Published: (2024)

User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementation and Application to Electrified Interfaces
by: Mattoso, Samuel, et al.
Published: (2025)

Superconducting flip-chip devices using indium microspheres on Au-passivated Nb or NbN as under-bump metallization layer
by: Paradkar, Achintya, et al.
Published: (2024)

Accelerating Structural Optimization through Fingerprinting Space Integration on the Potential Energy Surface
by: Tao, Shuo, et al.
Published: (2024)

Accelerating High-Throughput Phonon Calculations via Machine Learning Universal Potentials
by: Lee, Huiju, et al.
Published: (2024)

E(n)-Equivariant Cartesian Tensor Passing Potential
by: Wang, Junjie, et al.
Published: (2024)

Acceleration of shell DFT-1/2 in high-throughput calculations via cutoff radii prediction
by: Xie, Shanzhong, et al.
Published: (2025)

Dielectric Tensor Prediction for Inorganic Materials Using Latent Information from Preferred Potential
by: Mao, Zetian, et al.
Published: (2024)

A Machine-Learning Accelerated Grand Canonical Sampling Framework for Nuclear Quantum Effects in Constant Potential Electrochemistry
by: Sun, Menglin, et al.
Published: (2024)

Accelerating Crystal Structure Prediction Using Data-Derived Potentials: High-Pressure Binary Hydrides
by: Conway, Lewis J., et al.
Published: (2025)