相关论文: A Comprehensive Assessment and Benchmark Study of …

Computational quantum chemistry plays a critical role in drug discovery, chemical synthesis, and materials science. While first-principles methods, such as density functional theory (DFT), provide high accuracy in modeling electronic…

Machine-learned interatomic potentials (MLIPs) are deployed for high-throughput materials screening without formal reliability guarantees. We show that a single MLIP used as a stability filter misses 93% of density functional theory…

We assess the capability of recently developed foundational atomistic models (FAMs) to simulate iron alloys under the extreme pressures and temperatures of Earth's core. Static equations of state of hexagonal close-packed (hcp) and…

Determining thermal and physical quantities across a broad temperature domain, especially up to the ultra-high temperature region, is a formidable theoretical and experimental challenge. At the same time it is essential for understanding…

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…

Large Atomistic Models (LAMs) have undergone remarkable progress recently, emerging as universal or fundamental representations of the potential energy surface defined by the first-principles calculations of atomistic systems. However, our…

Recently, large language models (LLMs) have achieved remarkable breakthroughs in general domains such as programming and writing, and have demonstrated strong potential in various scientific research scenarios. However, the capabilities of…

Studying the physical properties of materials under high pressure and temperature through experiments is difficult. Theoretical simulations can compensate for this deficiency. Currently, large-scale simulations using machine learning force…

Historically, materials discovery has been driven by a laborious trial-and-error process. The growth of materials databases and emerging informatics approaches finally offer the opportunity to transform this practice into data- and…

A machine learning-accelerated high-throughput (HTP) workflow for the discovery of magnetic materials is presented. As a test case, we screened quaternary and all-$d$ Heusler compounds for stable compounds with large magnetocrystalline…

Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local atomic environment with dimensions that increase…

Large language models (LLMs) are increasingly applied to materials science questions, including literature comprehension, property prediction, materials discovery and alloy design. At the same time, a wide range of physics-based…

Metal-organic frameworks (MOFs) are a family of materials that have high porosity and structural tunability and hold great potential in various applications, many of which requiring a proper understanding of the thermal transport…

Accurate and efficient simulation of infrared (IR) and Raman spectra is essential for molecular identification and structural analysis. Traditional quantum chemistry methods based on the harmonic approximation neglect anharmonicity and…

Machine learning interatomic potentials (MLIPs) are changing atomistic simulations in the field of chemistry and materials science. However, constructing a single universal MLIP that can accurately model molecular and crystalline systems…

Metal-organic frameworks (MOFs) are an incredibly diverse group of highly porous hybrid materials, which are interesting for a wide range of possible applications. For a reliable description of many of their properties accurate…

Machine learning interatomic potentials (MLIPs) trained on large, chemically diverse datasets are revolutionizing computational chemistry, enabling molecular dynamics simulations of battery electrolytes with near-DFT accuracy over 10,000…

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…

Understanding phonon transport properties in defect-laden AlN is important for their device applications. Here, we construct a machine-learning potential to describe phonon transport with $ab$ $initio$ accuracy in pristine and defect-laden…

Using the atomic cluster expansion (ACE) framework, we develop a machine learning interatomic potential for fast and accurately modelling the phonon transport properties of wurtzite aluminum nitride. The predictive power of the ACE…