相关论文: The AFLOW Library of Crystallographic Prototypes
Automated processing of structured documents such as government forms, healthcare records, and enterprise invoices remains a persistent challenge due to the high degree of layout variability encountered in real-world settings. This paper…
Geometric information such as the space groups and crystal systems plays an important role in the properties of crystal materials. Prediction of crystal system and space group thus has wide applications in crystal material property…
We present an open Molecular Crystal (MC) database of Machine-Learned Interatomic Potentials (MLIP) called MolCryst-MLIPs. The first release comprises fine-tuned MACE models for nine molecular crystal systems -- Benzamide, Benzoic acid,…
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…
Atom arrangement plays a critical role in determining material properties. It is, therefore, essential for materials science and engineering to identify and characterize distinct atom configurations. Currently, crystal structures can be…
The composition, crystal structure and precipitation crystallography of a newly found precipitate are characterized by a Cs-corrected scanning transmission electron microscopy (STEM). The composition of the plate-like precipitate could be…
Nearly a hundred stellar streams have been found to date around the Milky Way and the number keeps growing at an ever faster pace. Here we present the galstreams library, a compendium of angular position, distance, proper motion and radial…
Crystal structure modeling with graph neural networks is essential for various applications in materials informatics, and capturing SE(3)-invariant geometric features is a fundamental requirement for these networks. A straightforward…
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,…
Crystal structures can be simplified as a periodic point set that repeats across three-dimensional space along an underlying lattice. Traditionally, crystal representation methods characterize the structure using descriptors such as lattice…
In recent work we revisited the phase diagram of hard ellipsoids of revolution (spheroids) by means of replica exchange Monte Carlo simulations. This was done by setting random initial configurations, and allows to confirm the formation of…
In crystallography, a structure is typically represented by the arrangement of atoms in the direct space. Furthermore, space group symmetry and Wyckoff site notations are applied to characterize crystal structures with only a few variables.…
Normalizing flows (NF) are a class of powerful generative models that have gained popularity in recent years due to their ability to model complex distributions with high flexibility and expressiveness. In this work, we introduce a new type…
The ionic bonding across the lattice and ordered microscopic structures endow crystals with unique symmetry and determine their macroscopic properties. Unconventional crystals, in particular, exhibit non-traditional lattice structures or…
In this paper, we introduce a natural dynamical analogue of crystalline order, which we call choreographic order. In an ordinary (static) crystal, a high degree of symmetry may be achieved through a careful arrangement of the fundamental…
A crystallographic arrangement is a set of linear hyperplanes satisfying a certain integrality property and decomposing the space into simplicial cones. Crystallographic arrangements were completely classified in a series of papers by…
In July 2012 the General Assembly of the United Nations resolved that 2014 should be the International Year of Crystallography, 100 years since the award of the Nobel Prize for the discovery of X-ray diffraction by crystals. On this special…
Metal-Organic Frameworks (MOFs) are a class of modular, porous crystalline materials that have great potential to revolutionize applications such as gas storage, molecular separations, chemical sensing, catalysis, and drug delivery. The…
We describe a general method to model multicomponent ordered crystals using the phase-field crystal (PFC) formalism. As a test case, a generic B2 compound is investigated. We are able to produce a line of either first-order or second-order…
The electronic structures of a variety of experimentally identified gold and silver nanoclusters from 20 to 246 atoms, either unprotected or protected by several types of ligands, are characterized by using point group specific symmetry…