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New Nd-Fe-B crystal structures can be formed via the elemental substitution of LATX host structures, including lanthanides LA, transition metals T, and light elements X as B, C, N, and O. The 5967 samples of ternary LATX materials that are…
Chalcogenides, which refer to chalcogen anions, have attracted considerable attention in multiple fields of applications, such as optoelectronics, thermoelectrics, transparent contacts, and thin film transistors. In comparison to oxide…
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 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…
Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…
Synthesis is a major challenge in the discovery of new inorganic materials. Currently, there is limited theoretical guidance for identifying optimal solid-state synthesis procedures. We introduce two selectivity metrics, primary and…
Hybrid or organic plastic crystals have the potential as lead-free alternatives to conventional inorganic ferroelectrics. These materials are gaining attention for their multiaxial ferroelectricity, above-room-temperature Curie…
A systematic search for multicomponent crystal structures is carried out for five different ternary systems of nuclei in a polarizable background of electrons, representative of accreted neutron star crusts and some white dwarfs. Candidate…
High-throughput calculations are a very promising tool for screening a large number of compounds in order to discover new useful materials. Ternary intermetallic are thus investigated in the present work to find new compounds potentially…
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,…
The combination of high throughput computation and machine learning has led to a new paradigm in materials design by allowing for the direct screening of vast portions of structural, chemical, and property space. The use of these powerful…
Detection of crystal structures from particle positions of crystalline assemblies formed in computer simulations is an unsolved problem. The standard protocol, formulated in the reciprocal space, for structure determination from…
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…
Two-dimensional lead halide perovskites are promising materials for optoelectronics due to the tunability of their properties with the number of lead halide layers and the choice of an organic spacer. Physical understanding for the rational…
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…
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,…
Materials property predictions have improved from advances in machine learning algorithms, delivering materials discoveries and novel insights through data-driven models of structure-property relationships. Nearly all available models rely…
The emergence of deep learning has brought the long-standing goal of comprehensively understanding and exploring crystalline materials closer to reality. Yet, universal exploration across all elements remains hindered by the combinatorial…
By high-throughput calculations based on the density functional theory, we construct a structure map for AB$_2$ type monolayers of 3844 compounds which are all the combinations of 62 elements selected from the periodic table. The structure…
Recognition of structure prototypes from tremendous known inorganic crystal structures has been an important subject beneficial for material science research and new materials design. The existing databases of inorganic crystal structure…