相关论文: Universal Machine Learning Interatomic Potentials …

Machine learning interatomic potentials (MLIPs) have substantially advanced atomistic simulations in materials science and chemistry by balancing accuracy and computational efficiency. While leading MLIPs rely on representing atomic…

Next generation batteries based on lithium (Li) metal anodes have been plagued by the dendritic electrodeposition of Li metal on the anode during cycling, resulting in short circuit and capacity loss. Suppression of dendritic growth through…

The rapid development and large body of literature on machine learning interatomic potentials (MLIPs) can make it difficult to know how to proceed for researchers who are not experts but wish to use these tools. The spirit of this review is…

Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…

Lithium-ion batteries are playing a key role in the sustainable energy transition. To fully exploit the potential of this technology, a variety of modeling, estimation, and prediction problems need to be addressed to enhance its design and…

Discovering atom-level phenomena requires molecular dynamics (MD) simulations with ab initio accuracy. Machine learning interatomic potentials (MLIPs) enable stable, high-accuracy MD simulations, and their models exhibit scaling-law trends…

The development of resilient and lightweight Aluminum alloys is central to advancing structural materials for energy-efficient engineering applications. To address this challenge, in this study, we explore the elastic properties of Al-Mg-Zr…

Machine learning interatomic potentials (MLIPs) have become powerful tools to extend molecular simulations beyond the limits of quantum methods, offering near-quantum accuracy at much lower computational cost. Yet, developing reliable MLIPs…

Titanium MXenes are two-dimensional inorganic structures composed of titanium and carbon or nitrogen elements, with distinctive electronic, thermal and mechanical properties. Despite the extensive experimental investigation, there is a…

Machine learning (ML) techniques have rapidly found applications in many domains of materials chemistry and physics where large data sets are available. Aiming to accelerate the discovery of materials for battery applications, in this work,…

The demand for safe, high-energy-density batteries has spotlighted halide solid-state electrolytes, which offer the potential for enhanced ionic mobility, electrochemical stability, and interfacial deformability. Accelerating their…

Although polymerization and curing reactions govern the performance of advanced materials, their simulation remains challenging owing to the need for accurate, transferable potentials and rarity of chemical events. Conventional reactive…

Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…

Finding new materials with previously unknown atomic structure or materials with optimal set of properties for a specific application greatly benefits from computational modeling. Recently, such screening has been dramatically accelerated…

Machine-learned interatomic potentials (MLIPs) are increasingly used to replace computationally demanding electronic-structure calculations to model matter at the atomic scale. The most commonly used model architectures are constrained to…

Machine Learning (ML)-based force fields are attracting ever-increasing interest due to their capacity to span spatiotemporal scales of classical interatomic potentials at quantum-level accuracy. They can be trained based on high-fidelity…

Ionic conductors have great potential for interesting tunable physical properties via ionic liquid gating and novel energy storage applications such as all-solid-state lithium batteries. In particular, low migration barriers and high…

Solid-state ion conductors (SSICs) have emerged as a promising material class for electrochemical storage devices and novel compounds of this kind are continuously being discovered. High-throughout approaches that enable a rapid screening…

Determining transition states (TSs) of surface reactions is central to understanding and designing heterogeneous catalysts but remains computationally prohibitive with density functional theory (DFT). While machine learning potentials…

The development of modern ab initio methods has rapidly increased our understanding of physics, chemistry and materials science. Unfortunately, intensive ab initio calculations are intractable for large and complex systems. On the other…