Papers
Realtime list available via ORCID and Google Scholar.
† indicates (co-)first authorship.
- From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Aritra Roy, Kevin Shen, Andrew MacBride, ..., M. L. Evans, ..., Ian Foster, Ben Blaiszik
arXiv cond-mat.mtrl-sci (2026) - datalab: Federated data management infrastructure for materials chemistry and beyond.
M. L. Evans† , Joshua D. Bocarsly, Benjamin Charmes, Benjamin Smith, Gian-Marco Rignanese, David Waroquiers, Clare P. Grey
ChemRxiv (2026) - optimade-maker: Automated generation of interoperable materials APIs from static data
Kristjan Eimre, M. L. Evans†, Bud Macaulay, Xing Wang, Jusong Yu, Nicola Marzari, Gian-Marco Rignanese, Giovanni Pizzi
arXiv cs.DB (2026) - 32 Examples of LLM Applications in Materials Science and Chemistry: Towards Automation, Assistants, Agents, and Accelerated Scientific Discovery
Yoel Zimmermann, Adib Bazgir, Alexander Al-Feghali, Mehrad Ansari, L. Catherine Brinson, Yuan Chiang, Defne Circi, Min-Hsueh Chiu, Nathan Daelman, M. L. Evans, Abhijeet S. Gangan, Janine George, Hassan Harb, Ghazal Khalighinejad, Sartaaj Takrim Khan, Sascha Klawohn, Magdalena Lederbauer, Soroush Mahjoubi, Bernadette Mohr, Seyed Mohamad Moosavi, Aakash Naik, Aleyna Beste Ozhan, Dieter Plessers, Aritra Roy, Fabian Schöppach, Philippe Schwaller, Carla Terboven, Katharina Ueltzen, Shang Zhu, Jan Janssen, Calvin Li, Ian Foster, Ben Blaiszik
Mach. Learn.: Sci. Technol. 6, 030701 (2025) - Accelerating the discovery of high-performance nonlinear optical materials using active learning and high-throughput screening
Victor Trinquet, M. L. Evans, Gian-Marco Rignanese
J. Mat. Chem. C 13, 18197-18212 (2025) - Cross-disciplinary perspectives on the potential for artificial intelligence across chemistry
Austin M. Mroz, Annabel R. Basford, Friedrich Hastedt, Isuru Shavindra Jayasekera, Irea Mosquera-Lois, Ruby Sedgwick, Pedro J. Ballester, Joshua D. Bocarsly, Ehecatl Antonio del Río Chanona, M. L. Evans, Jarvist M. Frost, Alex M. Ganose, Rebecca L. Greenaway, King Kuok (Mimi) Hii, Yingzhen Li, Ruth Misener, Aron Walsh, Dandan Zhang, Kim E. Jelfs
Chem. Soc. Rev. 54, 5433-5469 (2025) - Datatractor: Metadata, automation,
and registries for extractor interoperability in the chemical and materials
sciences
M. L. Evans†, Gian-Marco Rignanese, David Elbert, Peter Kraus
MRS Bulletin, 50, 838-845 (2025) - Optical
materials discovery and design with federated databases and machine
learning
Victor Trinquet, M. L. Evans†, Cameron J. Hargreaves, Pierre-Paul De Breuck, Gian-Marco Rignanese
Faraday Discussions, 256, 459-482 (2025) - Reflections from the 2024 Large
Language Model (LLM) Hackathon for Applications in Materials Science and
Chemistry
Yoel Zimmermann, Adib Bazgir, ..., M. L. Evans, ..., Jan Janssen, Ian Foster, Ben Blaiszik
arXiv:2411.15221 [cs.LG] (2024) - Developments
and
applications of the OPTIMADE API for materials discovery, design and data
exchange
M. L. Evans†, Johan Bergsma, Andrius Merkys, Casper W. Andersen, Oskar B. Andersson, Daniel Beltrán, Evgeny Blokhin, Tara M. Boland, Rubén Castañeda Balderas, Kamal Choudhary, Alberto Díaz Díaz, Rodrigo Domínguez García, Hagen Eckert, Kristjan Eimre, María Elena Fuentes Montero, Adam M. Krajewski, Jens Jørgen Mortensen, José Manuel Nápoles Duarte, Jacob Pietryga, Ji Qi, Felipe de Jesús Trejo Carrillo, Antanas Vaitkus, Jusong Yu, Adam Zettel, Pedro Baptista de Castro, Johan Carlsson, Tiago F. T. Cerqueira, Simon Divilov, Hamidreza Hajiyani, Felix Hanke, Kevin Jose, Corey Oses, Janosh Riebesell, Jonathan Schmidt, Donald Winston, Christen Xie, Xiaoyu Yang, Sara Bonella, Silvana Botti, Stefano Curtarolo, Claudia Draxl, Luis Edmundo Fuentes Cobas, Adam Hospital, Zi-Kui Liu, Miguel A. L. Marques, Nicola Marzari, Andrew J. Morris, Shyue Ping Ong, Modesto Orozco, Kristin A. Persson, Kristian S. Thygesen, Chris Wolverton, Markus Scheidgen, Cormac Toher, Gareth J. Conduit, Giovanni Pizzi, Saulius Gražulis, Gian-Marco Rignanese, Rickard Armiento
Digital Discovery, 3, 1509-1533 (2024) - Jobflow:
Computational Workflows Made Simple
Andrew S. Rosen, Max Gallant, Janine George, Janosh Riebesell, Hrushikesh Sahasrabuddhe, Jimmy-Xuan Shen, Mingjian Wen, M. L. Evans, Guido Petretto, David Waroquiers, Gian-Marco Rignanese, Kristin A. Persson, Anubhav Jan, Alex M. Ganose
Journal of Open Source Software, 9(93), 5556 (2024) - Machine
Learning-Accelerated Discovery of A2BC2 Ternary Electrides with
Diverse Anionic Electron Densities
Zhiqi Wang, Yutong Gong, M. L. Evans, Yujing Yan, Shiyao Wang, Nanxi Miao, Ruiheng Zheng, Gian-Marco Rignanese, Junjie Wang
J. Amer. Chem. Soc., 145, 48, 26412-26424 (2023) - PASCal
Python:
A Principal Axis Strain Calculator
Monthakan Lertkiattrakul, M. L. Evans, Matthew J. Cliffe
Journal of Open Source Software, 8(90), 5556 (2023) - 14 Examples
of
How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language
Model Hackathon
Kevin Maik Jablonka, ..., M. L. Evans, ..., Aristana Scourtas, KJ Schmidt, Ian Foster, Andrew D. White, Ben Blaiszik
Digital Discovery, 2, 1233-1250 (2023) - Phase
Transformations and Phase Segregation during Potassiation of SnxPy
Anodes
A. W. Ells, M. L. Evans, M. F. Groh, A. J. Morris, L. E. Marbella
Chem. Mater., 34(16), 7460-7467 (2022) - optimade-python-tools: a Python library
for
serving and consuming materials data via OPTIMADE APIs
M. L. Evans†, C. Andersen, S. Dwaraknath, M. Scheidgen, D. Winston
Journal of Open Source Software, 6(65), 3458 (2021) - OPTIMADE:
an API for exchanging materials data
Casper W. Andersen, Rickard Armiento, Evgeny Blokhin, Gareth J. Conduit, Shyam Dwaraknath, M. L. Evans†, Ádám Fekete, Abhijith Gopakumar, Saulius Gražulis, Andrius Merkys, Fawzi Mohamed, Corey Oses, Giovanni Pizzi, Gian-Marco Rignanese, Markus Scheidgen, Leopold Talirz, Cormac Toher, Donald Winston, Rossella Aversa, Kamal Choudhary, Pauline Colinet, Stefano Curtarolo, Davide Di Stefano, Claudia Draxl, Suleyman Er, Marco Esters, Marco Fornari, Matteo Giantomassi, Marco Govoni, Geoffroy Hautier, Vinay Hegde, Matthew K. Horton, Patrick Huck, Georg Huhs, Jens Hummelshøj, Ankit Kariryaa, Boris Kozinsky, Snehal Kumbhar, Mohan Liu, Nicola Marzari, Andrew J. Morris, Arash Mostofi, Kristin A. Persson, Guido Petretto, Thomas Purcell, Francesco Ricci, Frisco Rose, Matthias Scheffler, Daniel Speckhard, Martin Uhrin, Antanas Vaitkus, Pierre Villars, David Waroquiers, Chris Wolverton, Michael Wu, Xiaoyu Yang
Sci. Data 8, 217 (2021) - Robust
model benchmarking and bias-imbalance in data-driven materials science: a case study on
MODNet
P-P. De Breuck, M. L. Evans, G-M. Rignanese
J. Phys.: Condens. Matter, 33, 404002 (2021) - matador: a Python
library for analysing, curating and performing high-throughput density-functional theory
calculations
M. L. Evans†, A. J. Morris
Journal of Open Source Software, 5(54), 2563 (2020) - Computational
Investigation of Copper Phosphides as Conversion Anodes for Lithium-Ion
Batteries
A. F. Harper, M. L. Evans, A. J. Morris
Chem. Mater. 32(15), 6629-6639 (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 rechargeable batteries
A. F. Harper, M. L. Evans, J. P. Darby, B. Karasulu, C. P. Kocer, J. R. Nelson, A. J. Morris
Johnson Matthey Technology Review 64, 2 (2020) - Sodiation and Desodiation via
Helical Phosphorus Intermediates in High-Capacity Anodes for Sodium-Ion Batteries
L. E. Marbella, M. L. Evans, M. Groh, J. N. Nelson, K. J. Griffith, A. J. Morris, C. P. Grey
J. Am. Chem. Soc. 140, 7994-8004 (2018) - Interactions between
unidirectional quantized vortex rings
T. Zhu, M. L. Evans, R. A. Brown, P. M. Walmsley, A. I. Golov
Phys. Rev. Fluids 1, 044502 (2016)
Thesis
Crystal structure prediction for
rechargeable
battery anodes
M. L. Evans
University of Cambridge, PhD Thesis (2023)