相关论文: Explainable Machine Learning for Materials Discove…

Predicting which hypothetical inorganic crystals can be experimentally realized remains a central challenge in accelerating materials discovery. SyntheFormer is a positive-unlabeled framework that learns synthesizability directly from…

Computational methods that automatically extract knowledge from data are critical for enabling data-driven materials science. A reliable identification of lattice symmetry is a crucial first step for materials characterization and…

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…

We search for new superhard B-N-O compounds with an iterative machine learning (ML) procedure, where ML models are trained using sample crystal structures from evolutionary algorithm. We first use cohesive energy to evaluate the…

In this letter we propose a new methodology for crystal structure prediction, which is based on the evolutionary algorithm USPEX and the machine-learning interatomic potentials actively learning on-the-fly. Our methodology allows for an…

We perform extensive density functional theory (DFT) calculations to determine the stability and elementary properties of 4249 previously unexplored monolayer crystals. The monolayers comprise the most stable subset (energy within 0.1…

Despite an artificial intelligence-assisted modeling of disordered crystals is a widely used and well-tried method of new materials design, the issues of its robustness, reliability, and stability are still not resolved and even not…

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.…

Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A…

Global optimization of crystal compositions is a significant yet computationally intensive method to identify stable structures within chemical space. The specific physical properties linked to a three-dimensional atomic arrangement make…

Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal structures. Previous networks trained on two million materials…

A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…

We report the development of a combined machine-learning and high-throughput density functional theory (DFT) framework to accelerate the search for new ferroelectric materials. The framework can predict potential ferroelectric compounds…

Developing fast and accurate methods to discover intermetallic compounds is relevant for alloy design. While density-functional-theory (DFT)-based methods have accelerated design of binary and ternary alloys by providing rapid access to the…

Lattice constants such as unit cell edge lengths and plane angles are important parameters of the periodic structures of crystal materials. Predicting crystal lattice constants has wide applications in crystal structure prediction and…

Crystal structure prediction (CSP) stands as a powerful tool in materials science, driving the discovery and design of innovative materials. However, existing CSP methods heavily rely on formation enthalpies derived from density functional…

Multicomponent transition metal carbides are promising for extreme-environment applications, but identifying compositions that are both synthesizable and hard remains challenging. We fine-tune the MACE machine-learned interatomic potential…

The constant demand for new functional materials calls for efficient strategies to accelerate the materials design and discovery. In addressing this challenge, machine learning generative models can offer promising opportunities since they…

Ultrahigh lattice thermal conductivity materials hold great importance since they play a critical role in the thermal management of electronic and optical devices. Models using machine learning can search for materials with outstanding…

Crystal structure search is a long-standing challenge in materials design. We present a dataset of more than 100,000 structural relaxations of potential battery anode materials from randomized structures using density functional theory…