Cover Image

Case Studies of Using the Partial-Structure R1 and the Single-Atom R1 to Assemble Small-Molecule Crystal Structures

Fuente: arXiv

Saved in:

Bibliographic Details
Main Author:	Zhang, Xiaodong
Format:	Preprint
Published:	2024
Subjects:	Materials Science Computational Physics Data Analysis, Statistics and Probability
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Solving Crystal Structures by Carrying Out the Calculation of the Single-Atom R1 Method in a Lottery Mode
by: Zhang, Xiaodong
Published: (2024)

Using Partial Structure R1 to Do Molecular Replacement Calculations
by: Zhang, Xiaodong
Published: (2024)

Structural Optimization in Tensor LEED Using a Parameter Tree and $R$-Factor Gradients
by: Imre, Alexander M., et al.
Published: (2025)

Introducing the Single-Atom Real-Space Global Minimization Method for Solving Small Structures in Single Crystal X-ray Crystallography
by: Zhang, Xiaodong
Published: (2023)

Revealing Local Structures through Machine-Learning- Fused Multimodal Spectroscopy
by: Jia, Haili, et al.
Published: (2025)

Imaging 3D Chemistry at 1 nm Resolution with Fused Multi-Modal Electron Tomography
by: Schwartz, Jonathan, et al.
Published: (2023)

Alloy Informatics through Ab Initio Charge Density Profiles: Case Study of Hydrogen Effects in Face-Centered Cubic Crystals
by: Massa, Dario, et al.
Published: (2023)

Quantitative Selection of Sample Structures in Small-Angle Scattering Using Bayesian Methods
by: Hayashi, Yui, et al.
Published: (2024)

Single-Particle X-ray Scattering Reveals a High Local Supersaturation of Precursors as the Origin of CoO Assembly Formation
by: Harouna-Mayer, Sani Y., et al.
Published: (2025)

ViPErLEED package I: Calculation of $I(V)$ curves and structural optimization
by: Kraushofer, Florian, et al.
Published: (2024)

SeeBand: A highly efficient, interactive tool for analyzing electronic transport data
by: Parzer, Michael, et al.
Published: (2024)

ViPErLEED package II: Spot tracking, extraction and processing of I(V) curves
by: Schmid, Michael, et al.
Published: (2024)

Basis Function Dependence of Estimation Precision for Synchrotron-Radiation-Based Mössbauer Spectroscopy
by: Shieh, Binsheu, et al.
Published: (2024)

Solving the inverse problem of X-ray absorption spectroscopy via physics-informed deep learning
by: Zhong, Suyang, et al.
Published: (2026)

Discovery of stable surfaces with extreme work functions by high-throughput density functional theory and machine learning
by: Schindler, Peter, et al.
Published: (2020)

Numerical Analysis of Damage Evolution in Open Hole CFRP Laminates Modified with Electrospun Self Healing Diels Alder Interleaves
by: Chantzi, Marianna, et al.
Published: (2025)

Predicting Solid State Material Platforms for Quantum Technologies
by: Hebnes, Oliver Lerstøl, et al.
Published: (2022)

A rule-free workflow for the automated generation of databases from scientific literature
by: Gilligan, Luke P. J., et al.
Published: (2023)

Using Partial Structure R1 to Determine Small-Molecule Crystal Structures at the Lowest Resolution Limits
by: Zhang, Xiaodong
Published: (2024)

Selectivity- and Activity-Aware Catalyst Descriptors for CO$_2$ Hydrogenation on Alloy Nanocatalysts using Machine-Learned Force Fields
by: Pisal, Prajwal, et al.
Published: (2026)

Automated Extraction of Multicomponent Alloy Data Using Large Language Models for Sustainable Design
by: Sundaram, Aravindan Kamatchi, et al.
Published: (2026)

Superior Polymeric Gas Separation Membrane Designed by Explainable Graph Machine Learning
by: Xu, Jiaxin, et al.
Published: (2024)

Boosting SISSO Performance on Small Sample Datasets by Using Random Forests Prescreening for Complex Feature Selection
by: Jiang, Xiaolin, et al.
Published: (2024)

Stable diffusion for the inverse design of microstructures
by: Zhang, Yixuan, et al.
Published: (2024)

Estimation of material parameter uncertainties using probabilistic and interval approaches
by: Most, Thomas
Published: (2024)

A Novel Tool for Advanced Analysis of Geant4 Simulations of Charged Particles Interactions in Oriented Crystals
by: Negrello, R., et al.
Published: (2025)

Rapid optimization in high dimensional space by deep kernel learning augmented genetic algorithms
by: Valleti, Mani, et al.
Published: (2024)

Neural Network-Guided Symbolic Regression for Interpretable Descriptor Discovery in Perovskite Catalysts
by: Xian, Yeming, et al.
Published: (2025)

Benchmarking Self-Driving Labs
by: Adesiji, Adedire D., et al.
Published: (2025)

Physics-Informed Tree Search for High-Dimensional Computational Design
by: Banik, Suvo, et al.
Published: (2026)

Autonomous convergence of STM control parameters using Bayesian Optimization
by: Narasimha, Ganesh, et al.
Published: (2023)

LOMS.cz: A computational platform for high-throughput Classical and Combinatorial Judd-Ofelt analysis and rare-earth spectroscopy
by: Hrabovský, Jan, et al.
Published: (2025)

Hierarchical Bayesian approach for adaptive integration of Bragg peaks in time-of-flight neutron scattering data
by: Reshniak, Viktor, et al.
Published: (2024)

A unified descriptor framework for hydrogen storage capacity and equilibrium pressure in interstitial hydrides
by: Jang, Seong-Hoon, et al.
Published: (2026)

An Assessment of Commonly Used Equivalent Circuit Models for Corrosion Analysis: A Bayesian Approach to Electrochemical Impedance Spectroscopy
by: Zhang, Runze, et al.
Published: (2024)

A Small Step for Epitaxy, a Large Step Towards Twist Angle Control in 2D Heterostructures
by: Maßmeyer, Oliver, et al.
Published: (2024)

Bayesian Learning in Structural Dynamics: A Comprehensive Review and Emerging Trends
by: Yan, Wang-Ji, et al.
Published: (2025)

Autonomous Probe Microscopy with Robust Bag-of-Features Multi-Objective Bayesian Optimization: Pareto-Front Mapping of Nanoscale Structure-Property Trade-Offs
by: Barakati, Kamyar, et al.
Published: (2026)

Roadmap on Data-Centric Materials Science
by: Bauer, Stefan, et al.
Published: (2024)

3D deep learning for enhanced atom probe tomography analysis of nanoscale microstructures
by: Yu, Jiwei, et al.
Published: (2024)