相关论文: Machine Learned Interatomic Potentials for Ternary…

In recent years, machine learning interatomic potentials (MLIPs) have attracted significant attention as a method that enables large-scale, long-time atomistic simulations while maintaining accuracy comparable to electronic structure…

Developing high-entropy ceramics (HECs) with ultra-high melting points (Tm) is crucial for their applications in ultra-high-temperature environments. However, related research has seldom been reported. Here, taking high-entropy diborides…

Machine learning models of materials$^{1-5}$ accelerate discovery compared to ab initio methods: deep learning models now reproduce density functional theory (DFT)-calculated results at one hundred thousandths of the cost of DFT$^{6}$. To…

Materials databases built from calculations based on density functional approximations play an important role in the discovery of materials with improved properties. Most databases thus constructed rely on the generalized gradient…

Machine learning interatomic potentials (MLIPs) are used to estimate potential energy surfaces (PES) from ab initio calculations, providing near quantum-level accuracy with reduced computational costs. However, the high cost of assembling…

The development of accurate machine learning interatomic potentials (MLIPs) is limited by the fragmented availability and inconsistent formatting of quantum mechanical trajectory datasets derived from Density Functional Theory (DFT). These…

Once trained, machine-learned interatomic potentials (MLIPs) provide a fast and accurate way to study catalytic reaction pathways, but their performance strongly depends on the training set. Here, we compare nine MLIPs trained with…

We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…

We refit the NRL tight binding parameterization for Aluminium by Mehl \emph{et al} [Phys. Rev. B, 61, 4894 (2000)], to a database generated via full potential Linearized Augmented Plane Wave (LAPW) Density Functional Theory (DFT)…

Machine learning has emerged as a novel tool for the efficient prediction of materials properties, and claims have been made that machine-learned models for the formation energy of compounds can approach the accuracy of Density Functional…

Machine learning approaches have recently emerged as powerful tools to probe structure-property relationships in crystals and molecules. Specifically, Machine learning interatomic potentials (MLIP) can accurately reproduce first-principles…

High-throughput screening of large hypothetical databases of metal-organic frameworks (MOFs) can uncover new materials, but their stability in real-world applications is often unknown. We leverage community knowledge and machine learning…

A Moment Tensor Potential (MTP) has been developed for the Cu-Ag binary alloy and its accuracy, transferability, and thermodynamic fidelity evaluated. The model was trained on a diverse dataset encompassing solid, liquid, and interfacial…

Machine learning interatomic potentials (MLIPs) have revolutionized computational materials science by bridging the gap between quantum mechanical accuracy and classical simulation efficiency, enabling unprecedented exploration of materials…

We present a combined computational and experimental investigation of the thermal properties of uranium nitride (UN), focusing on the development of a machine learning interatomic potential (MLIP) using the moment tensor potential (MTP)…

The development of machine learning interatomic potentials faces a critical computational bottleneck with the generation and labeling of useful training datasets. We present a novel application of determinantal point processes (DPPs) to the…

Machine learning interatomic potentials (MLIPs) are often trained with on-the-fly active learning, where sampled configurations from atomistic simulations are added to the training set. However, this approach is limited by the high…

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…

Machine learning interatomic potentials (MLIPs) balance high accuracy and lower costs compared to density functional theory calculations, but their performance often depends on the size and diversity of training datasets. Large datasets…

Atomistic simulations of multi-component systems require accurate descriptions of interatomic interactions to resolve details in the energy of competing phases. A particularly challenging case are topologically close-packed (TCP) phases…