Related papers: Interatomic potential development for topological …

A well-known drawback of state-of-the-art machine-learning interatomic potentials is their poor ability to extrapolate beyond the training domain. For small-scale problems with tens to hundreds of atoms this can be solved by using active…

This paper introduces an active learning approach to the fitting of machine learning interatomic potentials. Our approach is based on the D-optimality criterion for selecting atomic configurations on which the potential is fitted. It is…

Machine learning interatomic potentials (MLIPs) enable efficient molecular dynamics (MD) simulations with ab initio accuracy and have been applied across various domains in physical science. However, their performance often relies on…

We show that the Gaussian Approximation Potential machine learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic challenging case. The training database includes total…

We present an active learning framework for efficiently generating training data for machine-learned interatomic potentials (MLIPs). The method combines local entropy-driven molecular dynamics with global dataset-aware filtering: a…

Large density functional theory (DFT) databases are a treasure trove of energies, forces and stresses that can be used to train machine learned interatomic potentials for atomistic modeling. Herein, we employ structural relaxations from the…

The core structure of dislocations is critical to their mobility, cross slip, and other plastic behaviors. Atomistic simulation of the core structure is limited by the size of first-principles density functional theory (DFT) calculation and…

Machine learning interatomic potentials (ML-IAPs) enable quantum-accurate, classical molecular dynamics simulations of large systems, beyond reach of density functional theory (DFT). Yet, their efficiency and ability to predict systems…

Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…

Material characterization in nano-mechanical tests requires precise interatomic potentials for the computation of atomic energies and forces with near-quantum accuracy. For such purposes, we develop a robust neural-network interatomic…

We propose Adaptive Deep Kernel Fitting with Implicit Function Theorem (ADKF-IFT), a novel framework for learning deep kernel Gaussian processes (GPs) by interpolating between meta-learning and conventional deep kernel learning. Our…

Machine-learned interatomic potentials (MLPs) provide near density functional theory (DFT) accuracy at reduced computational cost, but their reliability depends on representative training data and often deteriorates in transition-state…

The prediction of atomistic fracture mechanisms in body-centred cubic (bcc) iron is essential for understanding its semi-brittle nature. Existing atomistic simulations of the crack-tip deformation mechanisms under mode-I loading based on…

We propose an approach to materials prediction that uses a machine-learning interatomic potential to approximate quantum-mechanical energies and an active learning algorithm for the automatic selection of an optimal training dataset. Our…

Machine-learned interatomic potentials (MLIPs) based on message passing neural networks hold promise to enable large-scale atomistic simulations of complex materials with ab initio accuracy. A number of MLIPs trained on energies and forces…

The relaxation of atomic positions to their optimal structural arrangement is crucial for understanding the emergence of new physical behavior in long scale superstructures in twisted bilayers of two-dimensional materials. The amount of…

We demonstrate how machine-learning based interatomic potentials can be used to model guest atoms in host structures. Specifically, we generate Gaussian approximation potential (GAP) models for the interaction of lithium atoms with…

Twisted layered van-der-Waals materials often exhibit unique electronic and optical properties absent in their non-twisted counterparts. Unfortunately, predicting such properties is hindered by the difficulty in determining the atomic…

Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…

Understanding the structure and thermodynamics of solvated ions is essential for advancing applications in electrochemistry, water treatment, and energy storage. While ab initio molecular dynamics methods are highly accurate, they are…