相关论文: Selective Random Structure Search (SRSS): Unbiased…

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…

Generative models are revolutionizing materials discovery by enabling inverse design-direct generation of structures from desired properties. However, existing approaches often struggle to ensure inherent stability and symmetry while…

We present detailed elaboration and first generally applicable linearization routines of the \textit{Parameter Space Concept} (PSC) for determining 1-dimensionally projected structures of $m$ independent scatterers. This crystal…

The robust and automated determination of crystal symmetry is of utmost importance in material characterization and analysis. Recent studies have shown that deep learning (DL) methods can effectively reveal the correlations between X-ray or…

The random subspace method, known as the pillar of random forests, is good at making precise and robust predictions. However, there is not a straightforward way yet to combine it with deep learning. In this paper, we therefore propose…

Data driven methods have transformed the prospects of the computational chemical sciences, with machine learned interatomic potentials (MLIPs) speeding up calculations by several orders of magnitude. I reflect on theory driven, as opposed…

Stress analysis is an important part of material design. For materials with complex microstructures, such as two-phase random materials (TRMs), material failure is often accompanied by stress concentration. Phase interfaces in two-phase…

A computer algorithm to search symmetries of crystal structures as implemented in the \texttt{spglib} code is described. An iterative algorithm is employed to robustly identify space group types tolerating a certain amount of distortion in…

Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual…

Crystalline materials, with symmetrical and periodic structures, exhibit a wide spectrum of properties and have been widely used in numerous applications across electronics, energy, and beyond. For crystalline materials discovery,…

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…

A fundamental challenge in materials science pertains to elucidating the relationship between stoichiometry, stability, structure, and property. Recent advances have shown that machine learning can be used to learn such relationships,…

We present a comprehensive review of the emerging crystal structure determination method Parameter Space Concept (PSC), which solves and refines either partial or complete crystal structures by mapping each experimental or theoretical…

Spatial transcriptomics provides an unprecedented perspective for deciphering tissue spatial heterogeneity. However, high-resolution spatial transcriptomic technology remains constrained by limited gene coverage, technical complexity, and…

The discovery of materials with tailored properties is increasingly reliant on computational methods. However, the fragmented landscape of existing software often hinders the seamless integration of large-scale structure prediction with…

Machine learning (ML) has seen promising developments in materials science, yet its efficacy largely depends on detailed crystal structural data, which are often complex and hard to obtain, limiting their applicability in real-world…

Commonly-used clustering algorithms usually find ellipsoidal, spherical or other regular-structured clusters, but are more challenged when the underlying groups lack formal structure or definition. Syncytial clustering is the name that we…

High-pressure research is a productive route to new structures and emergent properties. However, crucial high-pressure structural information remains highly fragmented across individual publications and heterogeneous computational…

Even though thermodynamic energy-based crystal structure prediction (CSP) has revolutionized materials discovery, the energy-driven CSP approaches often struggle to identify experimentally realizable metastable materials synthesized through…

Continuous causal discovery typically couples representation learning with structural optimization via non-convex acyclicity penalties, which subjects solvers to local optima and restricts scalability in high-dimensional regimes. We propose…