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arXiv · 2610.23538

pymatgen: 15 years of community growth, new functionality, and future prospects

Janine George·Matthew K. Horton·Aaron D. Kaplan·Seán R. Kavanagh·Janosh Riebesell·Andrew S. Rosen·Haoyu Yang·Felix Adams·Mahdi Amachraa·Oxana Andriuc·Omar A. Ashour·Saurabh Bajaj·Ella Banyas·Luis Barroso-Luque·Karlo Berket·Noam Bernstein·Arpit Bhardwaj·Ali Hussain Umar Bhatti·Samuel M. Blau·Brandon Bocklund·Alexander Bonkowski·Danny Broberg·Guillaume Brunin·Kyle Bystrom·Charles A. Cardot·Rees Chang·Chi Chen·Wei Chen·Xin Chen·Yuan Chiang·Kamal Choudhary·Orion A. Cohen·Miguel D. Costa·Stephen T. Dacek III·Maarten de Jong·Tom Demeyere·Alan K. Dozier·Alexander Dunn·Shyam Dwaraknath·Maxwell T. Dylla·Kristjan Eimre·Alexander R. Epstein·Christina Ertural·Marco Esters·Matthew L. Evans·Johannes Falke·Adam Fekete·Bernard Field·Alexandr Fonari·Nathan C. Frey·Dale W. Gaines II·Alex M. Ganose·Matteo Giantomassi·Rhys E. A. Goodall·Petre-Flaviu Gostin·Aayush Gupta·Viet-Anh Ha·Geoffroy Hautier·Niclas Heinsdorf·Michael F. Herbst·Tingzheng Hou·Patrick Huck·Yuji Ikeda·Adam J. Jackson·Saivenkataraman Jayaraman·Finn R. Kearns·Sunghyun Kim·Ryan S. Kingsbury·Adam M. Krajewski·Yu Kumagai·Matthew C. Kuner·William T. Laderer·Weitang Li·Xiang-Guo Li·Yu Hsuan Liang·Hanyu Liu·Ke Liu·Miao Liu·Ahmad Lutfi·Olivier Marchand·Matthew J. McDermott·Bharat K. Medasani·Fanchen Meng·Kyle D. Miller·Henrique Miranda·Rohith Srinivaas Mohanakrishnan·Joseph H. Montoya·Guy C. Moore·Benjamin J. Morgan·Jason M. Munro·Koki Muraoka·Aakash A. Naik·Willis O'Leary·Anthony Onwuli·Jaesuk Park·Drew F. Parsons·Kai Pei·Guido Petretto·Thomas A. R. Purcell·Ji Qi
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Abstract

We present a retrospective on the Python Materials Genomics (pymatgen) library, reflecting on 15 years of community growth and established best practices. The current version of pymatgen builds on its robust, open-source foundation, emphasising its collaborative nature. Over the past decade, pymatgen has thrived as one of the largest open-source materials science codebases. We detail how pymatgen supports advanced computational materials science workflows, how it adapts to changing demands, and the lessons learned from its growing community, providing guidance beyond pymatgen's open-source community. Pymatgen will continue to evolve in response to the current rapidly changing landscape of computational materials science and materials informatics. We discuss the challenges and potential solutions to managing the community-driven evolution of pymatgen and provide an outlook on its future development.

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Janine George, Matthew K. Horton, Aaron D. Kaplan, Seán R. Kavanagh, Janosh Riebesell, Andrew S. Rosen, Haoyu Yang, Felix Adams, Mahdi Amachraa, Oxana Andriuc, Omar A. Ashour, Saurabh Bajaj, Ella Banyas, Luis Barroso-Luque, Karlo Berket, Noam Bernstein, Arpit Bhardwaj, Ali Hussain Umar Bhatti, Samuel M. Blau, Brandon Bocklund, Alexander Bonkowski, Danny Broberg, Guillaume Brunin, Kyle Bystrom, Charles A. Cardot, Rees Chang, Chi Chen, Wei Chen, Xin Chen, Yuan Chiang, Kamal Choudhary, Orion A. Cohen, Miguel D. Costa, Stephen T. Dacek III, Maarten de Jong, Tom Demeyere, Alan K. Dozier, Alexander Dunn, Shyam Dwaraknath, Maxwell T. Dylla, Kristjan Eimre, Alexander R. Epstein, Christina Ertural, Marco Esters, Matthew L. Evans, Johannes Falke, Adam Fekete, Bernard Field, Alexandr Fonari, Nathan C. Frey, Dale W. Gaines II, Alex M. Ganose, Matteo Giantomassi, Rhys E. A. Goodall, Petre-Flaviu Gostin, Aayush Gupta, Viet-Anh Ha, Geoffroy Hautier, Niclas Heinsdorf, Michael F. Herbst, Tingzheng Hou, Patrick Huck, Yuji Ikeda, Adam J. Jackson, Saivenkataraman Jayaraman, Finn R. Kearns, Sunghyun Kim, Ryan S. Kingsbury, Adam M. Krajewski, Yu Kumagai, Matthew C. Kuner, William T. Laderer, Weitang Li, Xiang-Guo Li, Yu Hsuan Liang, Hanyu Liu, Ke Liu, Miao Liu, Ahmad Lutfi, Olivier Marchand, Matthew J. McDermott, Bharat K. Medasani, Fanchen Meng, Kyle D. Miller, Henrique Miranda, Rohith Srinivaas Mohanakrishnan, Joseph H. Montoya, Guy C. Moore, Benjamin J. Morgan, Jason M. Munro, Koki Muraoka, Aakash A. Naik, Willis O'Leary, Anthony Onwuli, Jaesuk Park, Drew F. Parsons, Kai Pei, Guido Petretto, Thomas A. R. Purcell, Ji Qi. 2026-10-16. pymatgen: 15 years of community growth, new functionality, and future prospects. https://arxiv.org/abs/2610.23538

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