相关论文: Machine learning interatomic potential for predict…

Machine learned potentials (MLPs) have been widely employed in molecular dynamics (MD) simulations to study thermal transport. However, literature results indicate that MLPs generally underestimate the lattice thermal conductivity (LTC) of…

Fluoride salts demonstrate significant potential for applications in next-generation nuclear reactors, necessitating a comprehensive understanding of their thermophysical properties for technological advancements. Experimental measurement…

The accurate calculation of phonons and vibrational spectra remains a significant challenge, requiring highly precise evaluations of interatomic forces. Traditional methods based on the quantum description of the electronic structure, while…

Machine learned interatomic potentials (MLIPs) are becoming a standard method for DFT-level accurate molecular dynamics simulation and large-scale studies of crystal energetics. Increasingly popular are universal pre-trained potentials,…

Accurate molecular property predictions require 3D geometries, which are typically obtained using expensive methods such as density functional theory (DFT). Here, we attempt to obtain molecular geometries by relying solely on machine…

A machine-learned interatomic potential (MLIP) for multilayer MoS2 was developed using the ultra-fast force field (UF3) framework. The UF3 MLIP reproduces key properties in strong agreement with DFT including lattice constants, interlayer…

Ti-N material system have range of compounds with different stoichiometry like Ti2N, Ti3N2, Ti6N5, Ti4N3 alongwith Ti , TiN and solid solutions of N in Ti with a maximum of 23% solubility. In this work, we develop an interatomic potential…

Atomistic modeling is a widely employed theoretical method of computational materials science. It has found particular utility in the study of magnetic materials. Initially, magnetic empirical interatomic potentials or spin-polarized…

Machine learning interatomic potentials (MLIPs) offer an efficient and accurate framework for large-scale molecular dynamics (MD) simulations, effectively bridging the gap between classical force fields and \textit{ab initio} methods. In…

A computationally efficient and accurate machine-learned (ML) interatomic potential is developed for Ti$_{n+1}$C$_n$ MXenes. With a diverse set of structures computed with density functional theory, the trained ML potential demonstrates…

Interatomic potentials are essential for driving molecular dynamics (MD) simulations, directly impacting the reliability of predictions regarding the physical and chemical properties of materials. In recent years, machine-learned potentials…

Tantalum nitride (TaN) has attracted considerable attention due to its unique electronic and thermal properties, high thermal conductivity, and applications in electronic components. However, for the {\theta}-phase of TaN, significant…

Machine-learned potentials (MLPs) have been extensively used to obtain the lattice thermal conductivity via atomistic simulations. However, the impact of force errors in various MLPs on thermal transport has not been widely recognized and…

Machine learning interatomic potentials (MLIPs) have revolutionized molecular and materials modeling, but existing benchmarks suffer from data leakage, limited transferability, and an over-reliance on error-based metrics tied to specific…

Molecular dynamics simulations have emerged as a potent tool for investigating the physical properties and kinetic behaviors of materials at the atomic scale, particularly in extreme conditions. Ab initio accuracy is now achievable with…

Metal-organic framework (MOF) derived materials formed through high temperature processes show great potential as catalysts. However, understanding of structure-property relationships between the initial MOF and the resulting MOF-derived…

Machine learning interatomic potentials (MLIPs) enables molecular dynamics (MD) simulations with ab initio accuracy and has been applied to various fields of physical science. However, the performance and transferability of MLIPs are…

Machine learning interatomic potentials (MLIPs) are an emerging modeling technique that promises to provide electronic structure theory accuracy for a fraction of its cost, however, the transferability of MLIPs is a largely unknown factor.…

Universal machine-learning interatomic potentials (uMLIPs) have become powerful tools for accelerating computational materials discovery by replacing expensive first-principles calculations in crystal structure prediction (CSP). However,…

Machine learning potentials (MLPs) for atomistic simulations have an enormous prospective impact on materials modeling, offering orders of magnitude speedup over density functional theory (DFT) calculations without appreciably sacrificing…