Related papers: Assignment of Framework Types to the Zeolite Cryst…
We apply our deformation theory of periodic bar-and-joint frameworks to tetrahedral crystal structures. The deformation space is investigated in detail for frameworks modelled on quartz, cristobalite and tridymite.
The large amount of powder diffraction data for which the corresponding crystal structures have not yet been identified suggests the existence of numerous undiscovered, physically relevant crystal structure prototypes. In this paper, we…
Zeolitic Imidazolate Frameworks (ZIFs) are a family of metal--organic frameworks that feature metal centers tetrahedrally linked to imidazole-based ligands and adopt zeolite-like topologies. ZIFs formed by Zinc cations and imidazolate…
Zeolitic imidazolate frameworks are widely thought of as being analogous to inorganic AB$_{2}$ phases. We test the validity of this assumption by comparing simplified and fully atomistic machine-learning models for local environments in…
We introduce a method that defines the species (representatives) of inorganic compounds, and studied the statistical distribution of the defined species among space groups (distribution of space groups), by using ICSD (Inorganic Crystal…
The symmetry of a crystal structure with a three-dimensional (3D) lattice can be classified by one of the 230 space group types. For some types of crystals, e.g. crystalline films, surfaces, or planar interfaces, it is more appropriate to…
As in many other fields, the rapid rise of generative artificial intelligence is reshaping materials discovery by offering new ways to propose crystal structures and, in some cases, even predict desired properties. This review provides a…
We show that ZIF-4, a metal-organic framework (MOF) with a zeolitic structure, undergoes a crystal--amorphous transition on heating to 300 $^\circ$C. The amorphous form, which we term a-ZIF, is recoverable to ambient conditions or may be…
Currently, 163 isotopes of elements with Z $\ge$ 100 have been observed and the discovery of these isotopes is discussed here. For each isotope a brief synopsis of the first refereed publication, including the production and identification…
Morphological types were determined for 247 rich galaxy clusters from the PF Catalogue of Galaxy Clusters and Groups. The adapted types are based on classical morphological schemes and consider concentration to the cluster center, the signs…
The use of machine learning methods for accelerating the design of crystalline materials usually requires manually constructed feature vectors or complex transformation of atom coordinates to input the crystal structure, which either…
This paper introduces the HEX (High-pressure Elemental Xstals) database, a complete database of the ground-state crystal structures of the first 57 elements of the periodic table, from H to La, at 0, 100, 200 and 300 GPa. HEX aims to…
The development of accurate and efficient machine learning models for predicting the structure and properties of molecular crystals has been hindered by the scarcity of publicly available datasets of structures with property labels. To…
Given recipe of qualitative, kinetic modelling by geometric methods of three-dimensional dendritic crystals. Characteristic features of the perturbations appearing on the surface of a spherical body, leading to different scenarios of the…
The reliability with Machine Learning (ML) techniques in novel materials discovery often depend on the quality of the dataset, in addition to the relevant features used in describing the material. In this regard, the current study presents…
Flat band systems are currently under intense investigation in quantum materials, optical lattices, and metamaterials. These efforts are motivated by potential realization of strongly correlated phenomena enabled by frustration-induced flat…
Magnetic structures, which play a central role in determining their physical properties, are known for only very limited compounds. Traditional theoretical approaches to predicting magnetic structures predominantly rely on first-principles…
Identification of crystal structures is a crucial stage in the exploration of novel functional materials. This procedure is usually time-consuming and can be false-positive or false-negative. This necessitates a significant level of expert…
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…
Recently, there have been significant advancements in the study of Metal-Organic Frameworks (MOFs), particularly in the discovery of glassy states in zeolitic imidazolate frameworks (ZIFs), a subset of MOFs. However, the correlation between…