Related papers: Inversion of diffraction data for amorphous materi…
Finding new superconductors with a high critical temperature ($T_c$) has been a challenging task due to computational and experimental costs. We present a diffusion model inspired by the computer vision community to generate new…
Recent interest in structure solution and refinement using electron diffraction (ED) has been fuelled by its inherent advantages when applied to crystals of sub-micron size, as well as a better sensitivity to light elements. Currently, data…
Transmission electron diffraction is a powerful and versatile structural probe for the characterization of a broad range of materials, from nanocrystalline thin films to single crystals. With recent developments in fast electron detectors…
This report extends our recent progress in tackling a challenging 3D inverse scattering problem governed by the Helmholtz equation. Our target application is to reconstruct dielectric constants, electric conductivities and shapes of front…
Colloidal self-assembly -- the spontaneous organization of colloids into ordered structures -- has been considered key to produce next-generation materials. However, the present-day staggering variety of colloidal building blocks and the…
Singlet fission has emerged as one of the most exciting phenomena known to improve the efficiencies of different types of solar cells and has found uses in diverse optoelectronic applications. The range of available singlet fission…
Generative machine learning models have revolutionized material discovery by capturing complex structure-property relationships, yet extending these approaches to the inverse design of three-dimensional metamaterials remains limited by…
We introduce Diffusion Active Learning, a novel approach that combines generative diffusion modeling with data-driven sequential experimental design to adaptively acquire data for inverse problems. Although broadly applicable, we focus on…
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 quantitative structural information is single crystal…
We demonstrate a motion-free intensity diffraction tomography technique that enables direct inversion of 3D phase and absorption from intensity-only measurements for weakly scattering samples. We derive a novel linear forward model,…
Hydrogenation of amorphous silicon (a-Si:H) is critical for reducing defect densities, passivating mid-gap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modelling the atomic scale structure…
Waveform inversion is theoretically a powerful tool to reconstruct subsurface structures, but a usually encountered problem is that accurate sources are very rare, causing the computation unstable and divergent. This challenging problem,…
Amorphous (disordered) materials are solids that have shown great potential in various domains, including energy storage, thermal management, and advanced materials. Unlike crystalline materials that can be described by unit cells…
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,…
An inversion method for time-resolved data from ultrafast experiments is introduced, based on forward-optimisation in a trajectory basis. The method is applied to experimental data from x-ray scattering of the photochemical ring-opening…
Amorphous carbon (a-C) materials have diverse interesting and useful properties, but the understanding of their atomic-scale structures is still incomplete. Here, we report on extensive atomistic simulations of the deposition and growth of…
We discuss a novel approach that allows to obtain effective potentials from ab initio trajectories. Our method consists in fitting the weighted radial distribution functions obtained from the ab initio data with the ones obtained from…
In an expansion of a previous study [1], we apply inverse design methods to produce two-dimensional plasma metamaterial devices with realistic plasma elements which incorporate quartz envelopes, collisionality (loss), non-uniform density…
The structural evolution of laser-excited systems of gold has previously been measured through ultrafast MeV electron diffraction. However, there has been a long-standing inability of atomistic simulations to provide a consistent picture of…
Negative refraction is known to occur in materials that simultaneously possess a negative electric permittivity and magnetic permeability; hence they are termed negative index materials. However, there are no known natural materials that…