Direct derivation of anisotropic atomic displacement parameters from molecular dynamics simulations in extended solids with substitutional disorder using a neural network potential [0.03%]
利用神经网络势直接从扩展固体中具有置换无序的分子动力学模拟中获得各向异性的原子位移参数
Yoyo Hinuma
Yoyo Hinuma
Atomic displacement parameters (ADPs) are crystallographic information describing the statistical distribution of atoms around an atom site. Anisotropic ADPs by atom were directly derived from classical molecular dynamics (MD) simulations u...
Bernard Field,Sinéad M Griffin
Bernard Field
As `2D' materials (i.e. materials just a few atoms thick) continue to gain prominence, understanding their symmetries is critical for unlocking their full potential. In this work, we present comprehensive tables that tabulate the rod group ...
Phase seeding may provide a gateway to structure solution by deep learning [0.03%]
相位播种或可为深度学习解析结构提供通道
Anders Østergaard Madsen
Anders Østergaard Madsen
The phase-seeding method proposed by Carrozzini et al. [(2025), Acta Cryst. A81, 188-201] introduces a strategy for integrating artificial intelligence (AI) with established ab initio phasing techniques. Rather than presenting an AI-based p...
Crystal tensor properties of magnetic materials with and without spin-orbit coupling. Application of spin point groups as approximate symmetries [0.03%]
自旋轨道耦合存在与不存在情况下的磁性材料的晶体张量性质及其应用近似对称性的自旋点群
Jesus Etxebarria,J Manuel Perez-Mato,Emre S Tasci et al.
Jesus Etxebarria et al.
Spin space groups, formed by operations where the rotation of the spins is independent of the accompanying operation acting on the crystal structure, are appropriate groups to describe the symmetry of magnetic structures with null spin-orbi...
Yury L Voytekhovsky
Yury L Voytekhovsky
The paper discusses the contradiction between the 7 band (on a cylinder with infinite radius) symmetry groups and the 5 uniaxial Curie limit symmetry groups. Logical difficulties in understanding the symmetry axis ∞ as a true crystallograp...
Refuting `a new theory for X-ray diffraction' - a reciprocal-space approach [0.03%]
反驳关于X射线衍射的“一种新理论”——从回空间角度解析
Elias Vlieg,Paul Tinnemans,René de Gelder
Elias Vlieg
Some ten years ago, Fewster proposed `a new theory for X-ray diffraction' in order to explain the completeness of powder diffraction patterns from samples with very few crystals, claiming to find extra intensity at Bragg scattering angles 2...
Minas K Balyan
Minas K Balyan
Double-slit X-ray Laue symmetrical case dynamical diffraction in a crystal influenced by a constant temperature gradient perpendicular to the reflecting atomic planes is investigated. It is shown that on the exit surface of the crystal inte...
Updating direct methods III. Reduction of structural complexity when first-rank semi-invariants are estimated via the Patterson map [0.03%]
直接法的更新 III. 通过 Patterson 图估算一级半不变量时结构复杂度的降低
Carmelo Giacovazzo
Carmelo Giacovazzo
A new theory for the probabilistic estimation of first-rank one-phase semi-invariants is presented. In this approach, atomic positions are treated as primitive random variables but are constrained by the a priori knowledge of interatomic ve...
Karl O R Juul,Kristoffer A H Støckler,Bo B Iversen
Karl O R Juul
New detector technology has in recent years improved the data quality available from in-house X-ray diffractometers. A recent study compared high-resolution low-temperature X-ray diffraction data obtained from modern in-house diffractometer...
Uncertainties of recalculated bond lengths, angles and polyhedral volumes as implemented in the Crystal Palace program for parametric crystal structure analysis [0.03%]
晶体 palace程序中键长、键角和多面体体积的不确定性作为参数晶体结构分析的一部分计算得出的结果
Ross J Angel,Mattia L Mazzucchelli,Lisa Baratelli et al.
Ross J Angel et al.
Crystal Palace is a new Windows program for Parametric Analysis of Least-squares and Atomic Coordination with Estimated standard uncertainties (e.s.u.'s). The primary purpose of the program is to organize the refined structures from paramet...