相关论文: Best Practices for Fitting Machine Learning Intera…

While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic…

Molten salts are promising candidates in numerous clean energy applications, where challenges in experimental methods limit knowledge of their safety-critical temperature-properties correlations. Herein, we developed and employed machine…

Total energies of crystal structures can be calculated to high precision using quantum-based density functional theory (DFT) methods, but the calculations can be time consuming and scale badly with system size. Cluster expansions of total…

We present a highly accurate and transferable parameterization of water using the atomic cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach that involves sampling static calculations of various ice…

The extent of ion pairing in solution is an important phenomenon to rationalise transport and thermodynamic properties of electrolytes. A fundamental measure of this pairing is the potential of mean force (PMF) between solvated ions. The…

Recent advances in machine-learning interatomic potentials have enabled the efficient modeling of complex atomistic systems with an accuracy that is comparable to that of conventional quantum mechanics based methods. At the same time, the…

In this paper we investigate the performance of different machine learning potentials (MLPs) in predicting key thermodynamic properties of water using RPBE+D3. Specifically, we scrutinize kernel-based regression and high-dimensional neural…

Machine-learning interatomic potentials (MLIPs) offer a powerful avenue for simulations beyond length and timescales of ab initio methods. Their development for investigation of mechanical properties and fracture, however, is far from…

The prediction of the atomistic structure and properties of crystals including defects based on ab-initio accurate simulations is essential for unraveling the nano-scale mechanisms that control the micromechanical and macroscopic behaviour…

We address the degree to which machine learning can be used to accurately and transferably predict post-Hartree-Fock correlation energies. Refined strategies for feature design and selection are presented, and the molecular-orbital-based…

The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…

Interatomic potentials are key to uncovering microscopic structure-property relationships, essential for multiscale simulations and high-throughput experiments. For metallic glasses, their disordered atomic structure makes the development…

Ionic liquids (ILs) are an exciting class of electrolytes finding applications in many areas from energy storage to solvents, where they have been touted as ``designer solvents'' as they can be mixed to precisely tailor the physiochemical…

Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training…

The unique properties exhibited in immiscible metals, such as excellent strength, hardness, and radiation-damage tolerance, have stimulated the interest of many researchers. As a typical immiscible metal system, the Cu-W nano-multilayers…

Machine learning interatomic potentials (MLIPs) with broad chemical flexibility are important for atomistic simulations of compositionally complex materials such as high-entropy alloys. Here, we study two state-of-the-art MLIP frameworks,…

Machine-learning-based interatomic potentials enable accurate materials simulations on extended time- and lengthscales. ML potentials based on the Atomic Cluster Expansion (ACE) framework have recently shown promising performance for this…

In recent years, efficient inter-atomic potentials approaching the accuracy of density functional theory (DFT) calculations have been developed using rigorous atomic descriptors satisfying strict invariances, for example, to translation,…

Simulating water from first principles remains a significant computational challenge due to the slow dynamics of the underlying system. Although machine-learned interatomic potentials (MLPs) can accelerate these simulations, they often fail…

While molecular dynamics (MD) is a very useful computational method for atomistic simulations, modeling the interatomic interactions for reliable MD simulations of real materials has been a long-standing challenge. In 2007, Behler and…