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James P Darby
James P Darby
Verified email at cam.ac.uk
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Year
A foundation model for atomistic materials chemistry
I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, ...
arXiv preprint arXiv:2401.00096, 2023
312023
Compressing local atomic neighbourhood descriptors
JP Darby, JR Kermode, G Csányi
npj Computational Materials 8 (1), 166, 2022
292022
Tensor-reduced atomic density representations
JP Darby, DP Kovács, I Batatia, MA Caro, GLW Hart, C Ortner, G Csányi
Physical Review Letters 131 (2), 028001, 2023
192023
Ab initio Structure Prediction Methods for Battery Materials: A review of recent computational efforts to predict the atomic level structure and bonding in materials for …
AF Harper, ML Evans, JP Darby, B Karasulu, CP Koçer, JR Nelson, ...
Johnson Matthey Technology Review 64 (2), 103-118, 2020
192020
Ab Initio Prediction of Metal-Organic Framework Structures
JP Darby, M Arhangelskis, AD Katsenis, JM Marrett, T Friscic, AJ Morris
Chemistry of Materials 32 (13), 5835-5844, 2020
182020
ACEpotentials. jl: A Julia implementation of the atomic cluster expansion
WC Witt, C van der Oord, E Gelžinytė, T Järvinen, A Ross, JP Darby, ...
The Journal of Chemical Physics 159 (16), 2023
162023
Gaussian approximation potentials: Theory, software implementation and application examples
S Klawohn, JP Darby, JR Kermode, G Csányi, MA Caro, AP Bartók
The Journal of Chemical Physics 159 (17), 2023
92023
Experimentally validated ab initio crystal structure prediction of novel metal–organic framework materials
Y Xu, JM Marrett, HM Titi, JP Darby, AJ Morris, T Friscic, M Arhangelskis
Journal of the American Chemical Society 145 (6), 3515-3525, 2023
92023
Leveraging genetic algorithms to maximise the predictive capabilities of the SOAP descriptor
T Barnard, S Tseng, JP Darby, AP Bartók, A Broo, GC Sosso
Molecular Systems Design & Engineering 8 (3), 300-315, 2023
72023
A Foundation Model for Atomistic Materials Chemistry. 2023
I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, ...
arXiv preprint arXiv:2401.00096, 0
5
Correction to structure prediction of Li–Sn and Li–Sb intermetallics for lithium-ion batteries anodes
M Mayo, JP Darby, ML Evans, JR Nelson, AJ Morris
Chemistry of Materials 30 (15), 5516-5517, 2018
32018
Structure prediction of stable sodium germanides at 0 and 10 GPa
JP Darby, AF Harper, JR Nelson, AJ Morris
arXiv preprint arXiv:2402.15299, 2024
2024
Ab initio prediction of structures, functional properties and solid-state reactivity of crystalline materials
M Arhangelskis, Y Xu, L Kumar, JM Marrett, HM Titi, JP Darby, K Leko, ...
Solid-State Science & Research, 63-63, 2023
2023
Compressing local atomic neighbourhood descriptors
G Csanyi, J Darby, J Kermode
Nature Research, 2022
2022
Computational design and prediction of solid-state properties of metal–organic frameworks
M Arhangelskis, Y Xu, JP Darby, N Novendra, JM Marrett, AD Katsenis, ...
Acta Crystallographica Section A: Foundations and Advances 77, C76-C76, 2021
2021
Design of metal–organic frameworks: from theoretical structure and reactivity predictions to mechanochemical synthesis and screening
Y Xu, J Darby, J Marrett, H Titi, T Friščić, A Morris, M Arhangelskis
Acta Crystallographica Section A: Foundations and Advances 77, C74-C74, 2021
2021
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