相关论文: Band gap prediction for large organic crystal stru…

Polycrystalline materials, such as metals, are comprised of heterogeneously oriented crystals. Observed crystal orientations are modelled as a sample from an orientation distribution function (ODF), which determines a variety of material…

Organic molecular crystals are ideally placed to become next-generation piezoelectric materials due to their diverse chemistries that can be used to engineer tailor-made solid-state assemblies. Using crystal engineering principles, and…

DFT is a widely used method to compute properties of materials, which are often collected in databases and serve as valuable starting points for further studies. In this article, we present the Materials Cloud Three-Dimensional Structure…

Machine learning has been applied to the problem of X-ray diffraction phase prediction with promising results. In this paper, we describe a method for using machine learning to predict crystal structure phases from X-ray diffraction data of…

We propose a novel representation of crystalline materials named orbital-field matrix (OFM) based on the distribution of valence shell electrons. We demonstrate that this new representation can be highly useful in mining material data. Our…

Machine Learning models have emerged as a powerful tool for fast and accurate prediction of different crystalline properties. Exiting state-of-the-art models rely on a single modality of crystal data i.e. crystal graph structure, where they…

Powder X-ray diffraction (pXRD) experiments are a cornerstone for materials structure characterization. Despite their widespread application, analyzing pXRD diffractograms still presents a significant challenge to automation and a…

The revolution in materials in the past century was built on a knowledge of the atomic arrangements and the structure-property relationship. The sine qua non for obtaining quantitative structural information is single crystal…

Density functional theory and its optimization algorithm are the main methods to calculate the properties in the field of materials. Although the calculation results are accurate, it costs a lot of time and money. In order to alleviate this…

Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…

The prediction of crystal properties is essential for understanding structure-property relationships and accelerating the discovery of functional materials. However, conventional approaches relying on experimental measurements or density…

Machine learning techniques have successfully been used to extract structural information such as the crystal space group from powder X-ray diffractograms. However, training directly on simulated diffractograms from databases such as the…

Solid-state electrolyte batteries are expected to replace liquid electrolyte lithium-ion batteries in the near future thanks to their higher theoretical energy density and improved safety. However, their adoption is currently hindered by…

The discovery of novel substrate materials has been dominated by trial and error, opening the opportunity for a systematic search. To identify stable crystal surfaces, we generate bonding networks for materials from the Materials Project…

A major challenge in materials science is the determination of the structure of nanometer sized objects. Here we present a novel approach that uses a generative machine learning model based on diffusion processes that is trained on 45,229…

Accurately calculating band gaps for given crystal structures is highly desirable. However, conventional first-principles calculations based on density functional theory (DFT) within the local density approximation (LDA) fail to predict…

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…

The structure and energy of grain boundaries (GBs) are essential for predicting the properties of polycrystalline materials. In this work, we use high-throughput density functional theory calculations workflow to construct the Grain…

Machine learning models are susceptible to being misled by biases in training data that emphasize incidental correlations over the intended learning task. In this study, we demonstrate the impact of data bias on the performance of a machine…

Predicting spectra and related properties such as the dielectric function of crystalline materials based on machine learning has a huge, hitherto unexplored, technological potential. For this reason, we create an ab initio database of 9915…