| 14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon KM Jablonka, Q Ai, A Al-Feghali, S Badhwar, JD Bocarsly, AM Bran, ... Digital Discovery 2 (5), 1233-1250, 2023 | 120 | 2023 |
| Sodiation and desodiation via helical phosphorus intermediates in high-capacity anodes for sodium-ion batteries LE Marbella, ML Evans, MF Groh, J Nelson, KJ Griffith, AJ Morris, CP Grey Journal of the American Chemical Society 140 (25), 7994-8004, 2018 | 104 | 2018 |
| OPTIMADE, an API for exchanging materials data CW Andersen, R Armiento, E Blokhin, GJ Conduit, S Dwaraknath, ... Scientific Data 8 (217), 2021 | 101 | 2021 |
| Robust model benchmarking and bias-imbalance in data-driven materials science: a case study on MODNet PP De Breuck, ML Evans, GM Rignanese J. Phys.: Condens. Matter 33, 404002, 2021 | 44 | 2021 |
| Computational investigation of copper phosphides as conversion anodes for lithium-ion batteries AF Harper, ML Evans, AJ Morris Chemistry of Materials 32 (15), 6629-6639, 2020 | 31 | 2020 |
| 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(16), 2020 | 24 | 2020 |
| PASCal Python: A Principal Axis Strain Calculator M Lertkiattrakul, ML Evans, MJ Cliffe Journal of Open Source Software 8 (90), 5556, 2023 | 20 | 2023 |
| Machine Learning-Accelerated Discovery of A2BC2 Ternary Electrides with Diverse Anionic Electron Densities Z Wang, Y Gong, ML Evans, Y Yan, S Wang, N Miao, R Zheng, ... Journal of the American Chemical Society 145 (48), 26412-26424, 2023 | 18 | 2023 |
| matador: a Python library for analysing, curating and performing high-throughput density-functional theory calculations ML Evans, AJ Morris Journal of Open Source Software 5 (54), 2563, 2020 | 18 | 2020 |
| Jobflow: Computational Workflows Made Simple AS Rosen, M Gallant, J George, J Riebesell, H Sahasrabuddhe, JX Shen, ... Journal of Open Source Software 9 (93), 5995, 2024 | 14 | 2024 |
| Interactions between unidirectional quantized vortex rings T Zhu, ML Evans, RA Brown, PM Walmsley, AI Golov Physical Review Fluids 1 (4), 044502, 2016 | 14 | 2016 |
| Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange ML Evans, J Bergsma, A Merkys, CW Andersen, OB Andersson, D Beltrán, ... Digital Discovery 3 (8), 1509-1533, 2024 | 9 | 2024 |
| Phase Transformations and Phase Segregation during Potassiation of SnxPy Anodes AW Ells, ML Evans, MF Groh, AJ Morris, LE Marbella Chemistry of Materials 34 (16), 7460-7467, 2022 | 9 | 2022 |
| optimade-python-tools: a Python library for serving and consuming materials data via OPTIMADE APIs ML Evans, CW Andersen, S Dwaraknath, M Scheidgen, Á Fekete, ... Journal of Open Source Software 6 (65), 3458, 2021 | 9 | 2021 |
| The OPTIMADE Specification C Andersen, R Armiento, E Blokhin, G Conduit, S Dwaraknath, M Evans, ... | 4 | 2020 |
| 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 |
| Optical materials discovery and design with federated databases and machine learning V Trinquet, ML Evans, CJ Hargreaves, PP De Breuck, GM Rignanese Faraday Discussions 256, 459-482, 2025 | | 2025 |
| Discovering synthesis targets: general discussion AS Anker, A Aspuru-Guzik, T Bechtel, F Bigi, KR Briling, B Das, N David, ... Faraday Discussions 256, 639-663, 2025 | | 2025 |
| Discovering structure–property correlations: general discussion AS Anker, A Aspuru-Guzik, CB Mahmoud, S Bennett, KR Briling, ... Faraday Discussions 256, 373-412, 2025 | | 2025 |
| Discovering trends in big data: general discussion RV Albornoz, D Antypov, G Blanke, I Borges, AM Bran, J Cheung, ... Faraday Discussions 256, 520-550, 2025 | | 2025 |
Andrew James MorrisUniversity of BirminghamVerified email at bham.ac.uk
