690 citations · 1.6k across the 26 of their papers we have counts for
29 papers
OxiGen: Oxidation-State-Aware Crystal Generation
Dylan John, Kim E. Jelfs, Alex M. Ganose +1
Generative models have the potential to accelerate inorganic materials discovery by enabling inverse design, but generating experimentally realisable crystals remains challenging.…
GEODE: Symmetry-Preserving Cartesian Diffusion for Crystal Generation
Yuchen Lou, Alex M. Ganose
Most known inorganic crystals exhibit symmetric atomic arrangements, yet generative models often fail to reproduce them. Explicitly enforcing these symmetries has so far yielded fe…
Autoregressive latent diffusion for 3D molecule generation
Federico Ottomano, Gaopeng Ren, Yingzhen Li +2
Three-dimensional (3D) molecule generation has been dominated by diffusion models, which achieve strong generation quality but typically require molecular size to be specified (or…
Six Open Questions in Machine-Learned Interatomic Potential Foundation Models
Isabel Creed, Tim Rein, Ingvars Vitenburgs +21
Machine-learned interatomic potentials (MLIPs) have had a profound impact on molecular modelling in recent years, promising to resolve the long-standing tension between the scale a…
On the possibility of hybrid chalcogenide perovskite photovoltaics
Ruiqi Wu, JJ Acton, Shirui Wang +1
Chalcogenide perovskites are an emerging class of photovoltaic absorbers offering stable, lead-free structures and promising optoelectronic properties. To date, the literature on c…
Dopability limits in Al-rich AlGaN alloys for far-UVC LEDs
Ling Zhang, Miao Zhou, Alex M. Ganose
Transitioning to solid-state ultraviolet (UV) lighting is critical for reducing global energy utilization to meet net-zero targets. AlGaN-based far-UVC LEDs offer a mercury-free, e…
NMIRacle: Multi-modal Generative Molecular Elucidation from IR and NMR Spectra
Federico Ottomano, Yingzhen Li, Alex M. Ganose
Molecular structure elucidation from spectroscopic data is a long-standing challenge in Chemistry, traditionally requiring expert interpretation. We introduce NMIRacle, a two-stage…
General Learning of the Electric Response of Inorganic Materials
Bradley A. A. Martin, Alex M. Ganose, Venkat Kapil +2
We introduce \texttt{MACE-Field}, a field-aware, -equivariant interatomic potential that learns a single electric enthalpy functional an…
A Python workflow definition for computational materials design
Jan Janssen, Janine George, Julian Geiger +8
Numerous Workflow Management Systems (WfMS) have been developed in the field of computational materials science with different workflow formats, hindering interoperability and repr…
Discovery of highly anisotropic dielectric crystals with equivariant graph neural networks
Yuchen Lou, Alex M. Ganose
Anisotropy in crystals plays a pivotal role in many technological applications. For example, anisotropic electronic and thermal transport are thought to be beneficial for thermoele…
doped: Python toolkit for robust and repeatable charged defect supercell calculations
Seán R. Kavanagh, Alexander G. Squires, Adair Nicolson +6
Defects are a universal feature of crystalline solids, dictating the key properties and performance of many functional materials. Given their crucial importance yet inherent diffic…
Machine-learning structural reconstructions for accelerated point defect calculations
Irea Mosquera-Lois, Seán R. Kavanagh, Alex M. Ganose +1
Defects dictate the properties of many functional materials. To understand the behaviour of defects and their impact on physical properties, it is necessary to identify the most st…
Roadmap on Photovoltaic Absorber Materials for Sustainable Energy Conversion
James C. Blakesley, Ruy S. Bonilla, Marina Freitag +83
Photovoltaics (PVs) are a critical technology for curbing growing levels of anthropogenic greenhouse gas emissions, and meeting increases in future demand for low-carbon electricit…
Tilt-induced charge localisation in phosphide antiperovskite photovoltaics
Ruiqi Wu, Alex M. Ganose
Antiperovskites are a rich family of compounds with applications in battery cathodes, superconductors, solid-state lighting, and catalysis. Recently, a novel series of antimonide p…
Designing transparent conductors using forbidden optical transitions
Rachel Woods-Robinson, Yihuang Xiong, Jimmy-Xuan Shen +6
Many semiconductors present weak or forbidden transitions at their fundamental band gaps, inducing a widened region of transparency. This occurs in high-performing n-type transpare…
Crystal Toolkit: A Web App Framework to Improve Usability and Accessibility of Materials Science Research Algorithms
Matthew Horton, Jimmy-Xuan Shen, Jordan Burns +21
Crystal Toolkit is an open source tool for viewing, analyzing and transforming crystal structures, molecules and other common forms of materials science data in an interactive way.…
The temperature-dependence of carrier mobility is not a reliable indicator of the dominant scattering mechanism
Alex M. Ganose, Junsoo Park, Anubhav Jain
The temperature dependence of experimental charge carrier mobility is commonly used as a predictor of the dominant carrier scattering mechanism in semiconductors, particularly in t…
Learned Force Fields Are Ready For Ground State Catalyst Discovery
Michael Schaarschmidt, Morgane Riviere, Alex M. Ganose +6
We present evidence that learned density functional theory (``DFT'') force fields are ready for ground state catalyst discovery. Our key finding is that relaxation using forces fro…
Band Versus Polaron: Charge Transport in Antimony Chalcogenides
Xinwei Wang, Alex M. Ganose, Seán R. Kavanagh +1
Antimony sulfide (Sb2S3) and selenide (Sb2Se3) are emerging earth-abundant absorbers for photovoltaic applications. Solar cell performance depends strongly on charge carrier transp…
Band gap opening from displacive instabilities in layered covalent-organic frameworks
Ju Huang, Matthias J. Golomb, Seán R. Kavanagh +3
Covalent organic frameworks (COFs) offer a high degree of chemical and structural flexibility. There is a large family of COFs built from 2D sheets that are stacked to form extende…
High-throughput determination of Hubbard U and Hund J values for transition metal oxides via linear response formalism
Guy C. Moore, Matthew K. Horton, Alexander M. Ganose +4
DFT+U provides a convenient, cost-effective correction for the self-interaction error (SIE) that arises when describing correlated electronic states using conventional approximate…
Lone pair driven anisotropy in antimony chalcogenide semiconductors
Xinwei Wang, Zhenzhu Li, Seán R. Kavanagh +2
Antimony sulfide (Sb2S3) and selenide (Sb2Se3) have emerged as promising earth-abundant alternatives among thin-film photovoltaic compounds. A distinguishing feature of these mater…
Workflows Community Summit: Advancing the State-of-the-art of Scientific Workflows Management Systems Research and Development
Rafael Ferreira da Silva, Henri Casanova, Kyle Chard +55
Scientific workflows are a cornerstone of modern scientific computing, and they have underpinned some of the most significant discoveries of the last decade. Many of these workflow…
Workflows Community Summit: Bringing the Scientific Workflows Community Together
Rafael Ferreira da Silva, Henri Casanova, Kyle Chard +42
Scientific workflows have been used almost universally across scientific domains, and have underpinned some of the most significant discoveries of the past several decades. Many of…