相关论文: Database of novel magnetic materials for high-perf…
Active learning has been increasingly applied to screening functional materials from existing materials databases with desired properties. However, the number of known materials deposited in the popular materials databases such as ICSD and…
Organic and molecule-based magnets are not easily attainable, because to introduce stable paramagnetic centers to pure organic systems is challenging. Crystalline covalent organic frameworks (COFs) with high designability and chemical…
Three decades of research in molecular nanomagnets have raised their magnetic memories from liquid helium to liquid nitrogen temperature thanks to a wise choice of the magnetic ion and coordination environment. Still, serendipity and…
We analyze the occurrence of in-plane anisotropy in the electronic, magnetic, elastic and transport properties of more than one thousand 2D materials from the C2DB database. We identify hundreds of anisotropic materials and classify them…
For a very long time, computational approaches to the design of new materials have relied on an iterative process of finding a candidate material and modeling its properties. AI has played a crucial role in this regard, helping to…
While diffusion models are attracting increasing attention for the design of novel materials, their ability to generate low-energy structures in unexplored chemical spaces has not been systematically assessed. Here, we evaluate the…
High-throughput screening of large hypothetical databases of metal-organic frameworks (MOFs) can uncover new materials, but their stability in real-world applications is often unknown. We leverage community knowledge and machine learning…
Current research on three-dimensional metamaterial has largely focused on conventional strut, plate, and shell-based lattice designs. Although these designs offer several advantages, they possess inherent limitations that can restrict their…
Concepts for memories based on the manipulation of giant magnetostrictive nanomagnets by stress pulses have garnered recent attention due to their potential for ultra-low energy operation in the high storage density limit. Here we discuss…
The discovery of new materials is essential for enabling technological advancements. Computational approaches for predicting novel materials must effectively learn the manifold of stable crystal structures within an infinite design space.…
The progress in the semiconductor industry has resulted in great demand for high-frequency magnetic materials applicable in microfabricated inductor cores. Nanocomposite materials, containing magnetic nanoparticles in a non-conducting…
Materials that change their magnetic properties in response to the external stimuli have long been of interest for their potential applicability in magnetic storage device, spintronics and smart magnetic materials. Organic materials are…
Crystal structure generation is fundamental to materials science, enabling the discovery of novel materials with desired properties. While existing approaches leverage Large Language Models (LLMs) through extensive fine-tuning on materials…
Magnetic materials have a plethora of applications ranging from informatics to energy harvesting and conversion. However, such functionalities are limited by the magnetic ordering temperature. In this work, we performed machine learning on…
We present a novel visualization application designed to explore the time-dependent development of magnetic fields of neutron stars. The strongest magnetic fields in the universe can be found within neutron stars, potentially playing a role…
We report high-resolution dilatometry on high-quality single crystals of NiTiO3 grown by means of the optical floating-zone technique. The anisotropic magnetic phase diagram is constructed from thermal expansion and magnetostriction studies…
In soft matter science, it is often the goal to design new materials with targeted properties. These materials can be used in many applications, each requiring specific features to be optimized for maximum fitness. The use of self-assembly…
We propose an approach to materials prediction that uses a machine-learning interatomic potential to approximate quantum-mechanical energies and an active learning algorithm for the automatic selection of an optimal training dataset. Our…
We employ a descriptor based machine-learning approach to assess the effect of chemical alloying on formation-enthalpy of rare-earth intermetallics. Application of machine-learning approaches in rare-earth intermetallic design have been…
The reliable identification of magnetic ground states remains a major challenge in high-throughput materials databases, where density functional theory (DFT) workflows often converge to ferromagnetic (FM) solutions. Here, we partially…