相关论文: Predicting polarizabilities of silicon clusters us…

The molecular polarizability describes the tendency of a molecule to deform or polarize in response to an applied electric field. As such, this quantity governs key intra- and inter-molecular interactions such as induction and dispersion,…

Polynomial machine learning potentials (MLPs) based on polynomial rotational invariants have been systematically developed for various systems and applied to efficiently predict crystal structures. In this study, we propose a robust…

Long-range electrostatics and polarization remain central obstacles to extending machine learning interatomic potentials (MLIPs) to ionic, polar, and interfacial systems. Here, we introduce a semi-local framework for learning electrostatics…

Machine learning (ML) methods are becoming integral to scientific inquiry in numerous disciplines, such as material sciences. In this manuscript, we demonstrate how ML can be used to predict several properties in solid-state chemistry, in…

Multi-component polymer systems are of interest in organic photovoltaic and drug delivery applications, among others where diverse morphologies influence performance. An improved understanding of morphology classification, driven by…

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…

The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…

Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase transformations remains difficult. We present error metrics and…

A cluster consisting of many atoms or molecules may be considered, in some circustances, to be a single large molecule with a well defined polarizability. Once the polarizability of such a cluster is known, one can evaluate certain…

Silicon carbide (SiC) polymorphs are widely employed as nuclear materials, mechanical components, and wide-bandgap semiconductors. The rapid advancement of SiC-based applications has been complemented by computational modeling studies,…

The development by machine learning of models predicting materials' properties usually requires the use of a large number of consistent data for training. However, quality experimental datasets are not always available or self-consistent.…

The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…

We have developed a technique combining the accuracy of quantum Monte Carlo in describing the electron correlation with the efficiency of a Machine Learning Potential (MLP). We use kernel regression in combination with SOAP (Smooth Overlap…

First-principles computations are the driving force behind numerous discoveries of hydride-based superconductors, mostly at high pressures, during the last decade. Machine-learning (ML) approaches can further accelerate the future…

The optimization of properties of perovskite oxides has drawn interest on account of their diverse areas of application. In this work, the hierarchical clustering technique is used to reduce the multi-collinearity among selected features…

Atomic level qubits in silicon are attractive candidates for large-scale quantum computing, however, their quantum properties and controllability are sensitive to details such as the number of donor atoms comprising a qubit and their…

The anticipated experimental resolution and data cache of the High Luminosity Large Hadron Collider will enable precision investigations of polarization in multiboson processes. This includes, for the first time, vector boson scattering. To…

Stable or metastable crystal structures of assembled atoms can be predicted by finding the global or local minima of the energy surface within a broad space of atomic configurations. Generally, this requires repeated first-principles energy…

Recently, machine learning has emerged as an alternative, powerful approach for predicting quantum-mechanical properties of molecules and solids. Here, using kernel ridge regression and atomic fingerprints representing local environments of…

High-throughput computational screening of polymers offers a powerful way to address the imbalance between the vast number of polymers synthesised for diverse applications and the relatively small subset that can be studied using atomistic…