Papers
† indicates (co-)first authorship.
- Optical
materials discovery and design with federated databases and machine
learning
V. Trinquet, M. L. Evans†, C. J. Hargreaves, P-P. De Breuck, G-M. Rignanese
Faraday Discussions (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 (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, Qianxiang Ai, Alexander Al-Feghali, Shruti Badhwar, Joshua D. Bocarsly, Andres M Bran, Stefan Bringuier, L. Catherine Brinson, Kamal Choudhary, Defne Circi, Sam Cox, Wibe A. de Jong, M. L. Evans, Nicolas Gastellu, Jerome Genzling, María Victoria Gil, Ankur K. Gupta, Zhi Hong, Alishba Imran, Sabine Kruschwitz, Anne Labarre, Jakub Lála, Tao Liu, Steven Ma, Sauradeep Majumdar, Garrett W. Merz, Nicolas Moitessier, Elias Moubarak, Beatriz Mouriño, Brenden Pelkie, Michael Pieler, Mayk Caldas Ramos, Bojana Ranković, Samuel G. Rodriques, Jacob N. Sanders, Philippe Schwaller, Marcus Schwarting, Jiale Shi, Berend Smit, Ben E. Smith, Joren Van Herck, Christoph Völker, Logan Ward, Sean Warren, Benjamin Weiser, Sylvester Zhang, Xiaoqi Zhang, Ghezal Ahmad Zia, 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)