Papers

† indicates (co-)first authorship.

  1. Datatractor: Metadata, automation, and registries for extractor interoperability in the chemical and materials sciences

    M. L. Evans†, G-M. Rignanese, D. Elbert, P. Kraus
    arXiv (2024)
  2. 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)
  3. 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)
  4. 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)
  5. 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)
  6. PASCal Python: A Principal Axis Strain Calculator

    Monthakan Lertkiattrakul, M. L. Evans, Matthew J. Cliffe
    Journal of Open Source Software, 8(90), 5556 (2023)
  7. 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)
  8. 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)
  9. 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)
  10. 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)
  11. 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)
  12. 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)
  13. 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)
  14. 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)
  15. 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)
  16. 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)