| Compressing local atomic neighbourhood descriptors JP Darby, JR Kermode, G Csányi npj Computational Materials 8 (1), 166, 2022 | 23 | 2022 |
| 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 | 18 | 2020 |
| 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 | 16 | 2020 |
| 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 | 15 | 2023 |
| 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 | 14 | 2023 |
| 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 | 11 | 2023 |
| 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 | 8 | 2023 |
| 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 | 5 | 2023 |
| 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 | 4 | 2023 |
| 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 | 3 | 2018 |
| 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 |
