相关论文: Machine Learning Prediction of Charged Defect Form…

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture, and is central to modern electronic structure theory. It also underpins the computation…

Despite the extensive usage of oxide glasses for a few millennia, the composition-property relationships in these materials still remain poorly understood. While empirical and physics-based models have been used to predict properties, these…

In order to make accurate predictions of material properties, current machine-learning approaches generally require large amounts of data, which are often not available in practice. In this work, an all-round framework is presented which…

Nanoporous materials have attracted significant interest as an emerging platform for adsorption-related applications. The high-throughput computational screening became a standard technique to access the performance of thousands of…

Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…

This work presents a machine learning approach to predict novel perovskite oxide materials in the Pr-Al-O and Pr-Sc-O compound families with the potential for photoluminescence applications. The predicted materials exhibit a large bandgap…

Machine learning for materials discovery has largely focused on predicting an individual scalar rather than multiple related properties, where spectral properties are an important example. Fundamental spectral properties include the phonon…

The production of hydrogen fuels, via water splitting, is of practical relevance for meeting global energy needs and mitigating the environmental consequences of fossil-fuel-based transportation. Water photoelectrolysis has been proposed as…

In the last few years several ``universal'' interatomic potentials have appeared, using machine-learning approaches to predict energy and forces of atomic configurations with arbitrary composition and structure, with an accuracy often…

Feature extraction and a neural network model are applied to predict the defect types and concentrations in experimental TiO$_2$ samples. A dataset of TiO$_2$ structures with vacancies and interstitials of oxygen and titanium is built and…

In the dynamic and rapidly advancing battery field, alloy anode materials are a focal point due to their superior electrochemical performance. Traditional screening methods are inefficient and time-consuming. Our research introduces a…

Defects in semiconductors can exhibit multiple charge states, which can be used for charge storage applications. Here we consider such charge storage in a series of oxygen deficient phases of TiO$_2$, known as Magn\'eli phases. These…

B-gallium oxide (B-Ga2O3) is of high interest for power electronics because of its unique combination of melt growth, epitaxial growth, n-type dopability, ultrawide bandgap, and high critical field. Optimization of crystal growth processes…

The combination of data science and materials informatics has significantly propelled the advancement of multi-component compound synthesis research. This study employs atomic-level data to predict miscibility in binary compounds using…

Machine learning (ML) models utilizing structure-based features provide an efficient means for accurate property predictions across diverse chemical spaces. However, obtaining equilibrium crystal structures typically requires expensive…

The presence of point defects such as vacancies plays an important role in material design. Here, we demonstrate that a graph neural network (GNN) model trained only on perfect materials can also be used to predict vacancy formation…

A fundamental problem in applying machine learning techniques for chemical problems is to find suitable representations for molecular and crystal structures. While the structure representations based on atom connectivities are prevalent for…

We examine a new method for predicting the atomization energies of Au13+ clusters by a nonlinear regression model using interatomic and centroid distances as descriptors to improve the efficiency of density-functional theory calculations.…

Machine learning potential enables molecular dynamics simulations of systems beyond the capability of classical force fields. The traditional approach to develop structural sets for training machine learning potential typically generate a…

In the present paper, we introduce a new neural network-based tool for the prediction of formation energies of atomic structures based on elemental and structural features of Voronoi-tessellated materials. We provide a concise overview of…