310 citations · 343 across the 9 of their papers we have counts for
11 papers
Reticulating Local Dynamics in Three-Dimensional Covalent Organic Frameworks
Francesco Tavani, Saber Mirzaei, M. Saeed Mirzaei +8
In covalent organic frameworks (COFs), the geometry of the building units predetermines the structure of the framework, yet comparable design principles relating the COF linkers to…
Complex materials engineering via Provenance Action Graphs: potential, structure and demonstration
Yevgeny Rakita, Paul Todd, James R. Neilson +1
This work discusses and tests the potential of reaction graphs for material synthesis, in which events consist of reaction steps (actions) and their outputs (observations). The imp…
Local Structure and Dynamics of Three-Dimensional Covalent Organic Frameworks
Francesco Tavani, Saber Mirzaei, Jian Yin +7
Resolving and controlling the local dynamical properties of covalent organic frameworks (COFs) remains a central challenge, particularly when assembled from large, flexible buildin…
CbLDM: A Diffusion Model for recovering nanostructure from atomic pair distribution function
Jiarui Cao, Zhiyang Zhang, Heming Wang +4
The nanostructure inverse problem is an attractive problem that helps researchers to understand the relationship between the properties and the structure of nanomaterials. This stu…
A continuous symmetry breaking measure for finite clusters using Jensen-Shannon divergence
Ling Lan, Qiang Du, Simon J. L. Billinge
A quantitative measure of symmetry breaking is introduced that allows the quantification of which symmetries are most strongly broken due to the introduction of some kind of defect…
Ab Initio Structure Solutions from Nanocrystalline Powder Diffraction Data
Gabe Guo, Tristan Saidi, Maxwell Terban +3
A major challenge in materials science is the determination of the structure of nanometer sized objects. Here we present a novel approach that uses a generative machine learning mo…
Towards End-to-End Structure Solutions from Information-Compromised Diffraction Data via Generative Deep Learning
Gabe Guo, Judah Goldfeder, Ling Lan +5
The revolution in materials in the past century was built on a knowledge of the atomic arrangements and the structure-property relationship. The sine qua non for obtaining quantita…
Stretched Non-negative Matrix Factorization
Ran Gu, Yevgeny Rakita, Ling Lan +9
An algorithm is described and tested that carries out a non negative matrix factorization (NMF) ignoring any stretching of the signal along the axis of the independent variable. Th…
Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite
Alexander N. Beecher, Octavi E. Semonin, Jonathan M. Skelton +7
Lead halide perovskites such as methylammonium lead triiodide (MAPI) have outstanding optical and electronic properties for photovoltaic applications, yet a full understanding of h…
SrRietveld: A program for automating Rietveld refinements for high throughput powder diffraction studies
P. Tian, W. Zhou, J. Liu +4
SrRietveld is a highly automated software toolkit for Rietveld refinement. Compared to traditional refinement programs, it is more efficient to use and easier to learn. It is desig…
Crystal structure solution from experimentally determined atomic pair distribution functions
Pavol Juhas, Luke Granlund, Saurabh R. Gujarathi +2
The paper describes an extension of the Liga algorithm for structure solution from atomic pair distribution function (PDF), to handle periodic crystal structures with multiple elem…