相关论文: A Deep-learning Model for Fast Prediction of Vacan…

Here, we develop a framework for the prediction and screening of native defects and functional impurities in a chemical space of Group IV, III-V, and II-VI zinc blende (ZB) semiconductors, powered by crystal Graph-based Neural Networks…

This study presents a deep learning approach to predicting structural and electronic properties of materials using Graph Neural Networks (GNNs). Leveraging data from the Materials Project database, we construct graph representations of…

The oxygen vacancy formation energy ($\Delta E_{vf}$) governs defect dynamics and is a useful metric to perform materials selection for a variety of applications. However, density functional theory (DFT) calculations of $\Delta E_{vf}$ come…

Density functional theory (DFT) calculations determine the relaxed atomic positions and lattice parameters that minimize the formation energy of a structure. We present an equivariant graph neural network (EGNN) model to predict the outcome…

Equivariant Graph Neural Networks (eGNNs) trained on density-functional theory (DFT) data can potentially perform electronic structure prediction at unprecedented scales, enabling investigation of the electronic properties of materials with…

Computational materials screening studies require fast calculation of the properties of thousands of materials. The calculations are often performed with Density Functional Theory (DFT), but the necessary computer time sets limitations for…

Predicting the stability of crystals is one of the central problems in materials science. Today, density functional theory (DFT) calculations are the computational tool of choice to obtain energies of crystals with quantitative accuracy.…

Electronic structure is ubiquitously obtained via density functional theory (DFT), where the charge density plays a central role. This work presents EdenGNN (Equivariant Density Graph Neural Network), a machine learning (ML) charge density…

Density functional theory (DFT) is one of the main methods in Quantum Chemistry that offers an attractive trade off between the cost and accuracy of quantum chemical computations. The electron density plays a key role in DFT. In this work,…

The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a…

In this study, we employ Graph Neural Networks (GNNs) to accelerate the discovery of novel 2D magnetic materials which have transformative potential in spintronics applications. Using data from the Materials Project database and the…

A fast and accurate predictive tool for polymer properties is demanding and will pave the way to iterative inverse design. In this work, we apply graph convolutional neural networks (GCNN) to predict the dielectric constant and energy…

The work function and cleavage energy of a surface are critical properties that determine the viability of materials in electronic emission applications, semiconductor devices, and heterogeneous catalysis. While first principles…

Electron density $\rho(\vec{r})$ is the fundamental variable in the calculation of ground state energy with density functional theory (DFT). Beyond total energy, features and changes in $\rho(\vec{r})$ distributions are often used to…

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…

The study of the electronic properties of charged defects is crucial for our understanding of various electrical properties of materials. However, the high computational cost of density functional theory (DFT) hinders the research on large…

Force chains, which are quasi-linear self-organised structures carrying large stresses, are ubiquitous in jammed amorphous materials, such as granular materials, foams, emulsions or even assemblies of cells. Predicting where they will form…

Quantum mechanical methods like Density Functional Theory (DFT) are used with great success alongside efficient search algorithms for studying kinetics of reactive systems. However, DFT is prohibitively expensive for large scale…

Materials discovery, especially for applications that require extreme operating conditions, requires extensive testing that naturally limits the ability to inquire the wealth of possible compositions. Machine Learning (ML) has nowadays a…

There has been a recent surge of interest in using machine learning to approximate density functional theory (DFT) in materials science. However, many of the most performant models are evaluated on large databases of computed properties of,…