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Author

James P. Darby

Observed names: Darby, James, Darby, James P, Darby, James P., J. P. Darby, James Darby
ORCID: 0000-0002-3365-599X
Observed ORCID: 0000-0002-3365-599X
OpenAlex ID: A5074124442
A foundation model for atomistic materials chemistry
2025 · Ilyes Batatia, Philipp Benner, et al. · The Journal of Chemical Physics · 567
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Gaussian approximation potentials: Theory, software implementation and application examples
2023 · Sascha Klawohn, James P. Darby, et al. · The Journal of Chemical Physics · 80
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Compressing local atomic neighbourhood descriptors
2022 · Csanyi, Gabor, Darby, James, et al. · Apollo (University of Cambridge) · 67
Experimentally Validated Ab Initio Crystal Structure Prediction of Novel Metal–Organic Framework Materials
2023 · Yizhi Xu, Joseph M. Marrett, et al. · Journal of the American Chemical Society · 44
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ACEpotentials.jl: A Julia implementation of the atomic cluster expansion
2023 · William C. Witt, Cas van der Oord, et al. · The Journal of Chemical Physics · 41
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Tensor-Reduced Atomic Density Representations
2023 · James P. Darby, Dávid P. Kovács, et al. · Physical Review Letters · 41
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Ab Initio Prediction of Metal-Organic Framework Structures
2020 · James P. Darby, Mihails Arhangelskis, et al. · Chemistry of Materials · 28
Ab initio Structure Prediction Methods for Battery Materials
2019 · Angela F. Harper, Matthew L. Evans, et al. · Johnson Matthey Technology Review · 26
Leveraging genetic algorithms to maximise the predictive capabilities of the SOAP descriptor
2022 · Trent Barnard, Steven Tseng, et al. · Molecular Systems Design & Engineering · 18
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Structure prediction of stable sodium germanides at 0 and 10 GPa
2024 · James P. Darby, Angela F. Harper, et al. · Physical Review Materials · 5
Correction to Structure Prediction of Li–Sn and Li–Sb Intermetallics for Lithium-Ion Batteries Anodes
2018 · Martin Mayo, James P. Darby, et al. · Chemistry of Materials · 5
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Easily Water‐Synthesisable Iron‐Chloranilate Frameworks as High Energy and High‐Power Cathodes for Sustainable Alkali‐Ion Batteries
2025 · Víctor Durán‐Egido, James P. Darby, et al. · Angewandte Chemie International Edition · 3
Equivariant Many-body Message Passing Interatomic Potentials for Magnetic Materials
2026 · Ho, Cheuk Hin, van der Oord, Cas, et al. · arXiv (Cornell University) · 1
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Author response for "Hierarchical Crystal Structure Prediction of Zeolitic Imidazolate Frameworks Using DFT and Machine-Learned Interatomic Potentials"
2026 · Xu, Yizhi, Dorrell, Jordan, et al.
Author response for "Hierarchical Crystal Structure Prediction of Zeolitic Imidazolate Frameworks Using DFT and Machine-Learned Interatomic Potentials"
2026 · Xu, Yizhi, Dorrell, Jordan, et al.
Predicting structures and properties of magnetic metal–organic frameworks (MOFs) by crystal structure prediction
2026 · B. Bramantya, James P. Darby, et al. · Acta Crystallographica Section A Foundations and Advances
Regularity Priors for the Linear Atomic Cluster Expansion
2026 · Darby, James P., Morrow, Joe D., et al. · Apollo (University of Cambridge)
Regularity Priors for the Linear Atomic Cluster Expansion
2026 · Darby, James P., Morrow, Joe D., et al. · arXiv (Cornell University)
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Structures of Zinc imidazolate generated via crystal structure prediction.
2026 · Yizhi, Xu, Dorrell, Jordan, et al. · Zenodo (CERN European Organization for Nuclear Research)
Hierarchical crystal structure prediction of zeolitic imidazolate frameworks using DFT and machine-learned interatomic potentials
2026 · Yizhi Xu, Jordan Dorrell, et al. · Chemical Science
Easily Water‐Synthesisable Iron‐Chloranilate Frameworks as High Energy and High‐Power Cathodes for Sustainable Alkali‐Ion Batteries
2025 · Víctor Durán‐Egido, James P. Darby, et al. · Angewandte Chemie
Ab initio crystal structure prediction (CSP) of magnetic metal–organic frameworks (MOFs)
2024 · Bramantya, James P. Darby, et al. · Acta Crystallographica Section A Foundations and Advances
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Mechanochemical synthesis and structural characterization of hexaflurosilicate containing MOFs
2024 · Yizhi Xu, Shaodi Li, et al. · Acta Crystallographica Section A Foundations and Advances
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ACEpotentials.jl: A Julia Implementation of the Atomic Cluster Expansion
2023 · Witt, William C, Van Der Oord, Cas, et al. · arXiv (Cornell University)
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Ab initio design and crystal structure prediction of metal–organic frameworks
2023 · M. Arhangelskis, Y. Xu, et al. · Acta Crystallographica Section A Foundations and Advances
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Works count: 35
Citation count: 924
H-index: 9
I10-index: 9
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