相关论文: A set of moment tensor potentials for zirconium wi…

Classical force fields (FF) based on machine learning (ML) methods show great potential for large scale simulations of materials. MLFFs have hitherto largely been designed and fitted for specific systems and are not usually transferable to…

Combining the efficiency of semi-empirical potentials with the accuracy of quantum mechanical methods, machine-learning interatomic potentials (MLIPs) have significantly advanced atomistic modeling in computational materials science and…

Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…

Solvent environments play a central role in determining molecular structure, energetics, reactivity, and interfacial phenomena. However, modeling solvation from first principles remains difficult due to the complex interplay of interactions…

Point defects in solid-state materials are now routinely simulated using large supercell structures, requiring efficient quantum mechanical solutions. Data-driven and machine learning (ML) models trained on computational data can enable…

Computational chemistry has come a long way over the course of several decades, enabling subatomic level calculations particularly with the development of Density Functional Theory (DFT). Recently, machine-learned potentials (MLP) have…

Metal-organic frameworks (MOFs) are highly interesting and tunable materials. By incorporating spatial defects into their atomic structure, MOFs can be finetuned to exhibit precise chemical functionalities, extending their applicability in…

Machine learning force fields (MLFFs) are gaining attention as an alternative to classical force fields (FFs) by using deep learning models trained on density functional theory (DFT) data to improve interatomic potential accuracy. In this…

Machine learning interatomic potentials (MLIPs) based on a large dataset obtained by density functional theory (DFT) calculation have been developed recently. This study gives both conceptual and practical bases for the high accuracy of…

Machine-learning interatomic potentials (MLIPs) have become a mainstay in computationally-guided materials science, surpassing traditional force fields due to their flexible functional form and superior accuracy in reproducing physical…

A recently proposed class of machine-learning interatomic potentials --- Moment tensor potentials (MTPs) --- is investigated in this work. MTPs are able to actively select configurations and parametrize the potential on-the-fly. It is shown…

Metal-organic frameworks (MOFs) have emerged as promising materials for various applications due to their unique structural properties and versatile functionalities. This study presents a comprehensive investigation of machine learning…

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…

Generating stable molecular conformations typically forces a tradeoff between the physical realism of energy-based relaxation and the sampling efficiency of data-driven generative models. While machine learning force fields (MLFFs) can…

Machine learning interatomic potentials (MLIPs) can now reproduce the energy, forces and stresses of bulk materials with high accuracy compared to first-principles calculations. The description of imperfections, where coordination…

The ability to accurately model interatomic interactions in large-scale systems is fundamental to understanding a wide range of physical and chemical phenomena, from drug-protein binding to the behavior of next-generation materials. While…

Explicit incorporation of magnetic degrees of freedom in machine-learning interatomic potentials (magnetic MLIPs) plays a crucial role in the correct description of magnetic materials and their properties. An important ingredient for…

High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…

Despite the widespread applications of machine learning force fields (MLFF) in solids and small molecules, there is a notable gap in applying MLFF to simulate liquid electrolyte, a critical component of the current commercial lithium-ion…

Modern machine learning force fields (ML-FF) are able to yield energy and force predictions at the accuracy of high-level $ab~initio$ methods, but at a much lower computational cost. On the other hand, classical molecular mechanics force…