Year: 2026
Type: preprint
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.
Source: arXiv (Cornell University)
Authors: George, Janine, Horton, Matthew K., Kaplan, Aaron D., Kavanagh, Seán R., Riebesell, Janosh, Rosen, Andrew S., Yang, Haoyu, Adams, Felix, Amachraa, Mahdi, Andriuc, Oxana, Ashour, Omar A., Bajaj, Saurabh, Banyas, Ella, Barroso-Luque, Luis, Berket, Karlo, Bernstein, Noam, Bhardwaj, Arpit, Bhatti, Ali Hussain Umar, Blau, Samuel M., Bocklund, Brandon, Bonkowski, Alexander, Broberg, Danny, Brunin, Guillaume, Bystrom, Kyle, Cardot, Charles A., Chang, Rees, Chen, Chi, Chen, Wei, Chen, Xin, Chiang, Yuan, Choudhary, Kamal, Cohen, Orion A., Costa, Miguel D., Dacek, Stephen T., III, de Jong, Maarten, Demeyere, Tom, Dozier, Alan K., Dunn, Alexander, Dwaraknath, Shyam, Dylla, Maxwell T., Eimre, Kristjan, Epstein, Alexander R., Ertural, Christina, Esters, Marco, Evans, Matthew L., Falke, Johannes, Fekete, Adam, Field, Bernard, Fonari, Alexandr, Frey, Nathan C., Gaines, Dale W., II, Ganose, Alex M., Giantomassi, Matteo, Goodall, Rhys E. A., Gostin, Petre-Flaviu, Gupta, Aayush, Ha, Viet-Anh, Hautier, Geoffroy, Heinsdorf, Niclas, Herbst, Michael F., Hou, Tingzheng, Huck, Patrick, Ikeda, Yuji, Jackson, Adam J., Jayaraman, Saivenkataraman, Kearns, Finn R., Kim, Sunghyun, Kingsbury, Ryan S., Krajewski, Adam M., Kumagai, Yu, Kuner, Matthew C., Laderer, William T., Li, Weitang, Li, Xiang-Guo, Liang, Yu Hsuan, Liu, Hanyu, Liu, Ke, Liu, Miao, Lutfi, Ahmad, Marchand, Olivier, McDermott, Matthew J., Medasani, Bharat K., Meng, Fanchen, Miller, Kyle D., Miranda, Henrique, Mohanakrishnan, Rohith Srinivaas, Montoya, Joseph H., Moore, Guy C., Morgan, Benjamin J., Munro, Jason M., Muraoka, Koki, Naik, Aakash A., O'Leary, Willis, Onwuli, Anthony, Park, Jaesuk, Parsons, Drew F., Pei, Kai, Petretto, Guido, Purcell, Thomas A. R., Qi, Ji, Qu, Xiaohui, Radchenko, Ihor, Rajput, Nav Nidhi, Ricci, Francesco, Rich, Benjamin S., Richards, William D., Rignanese, Gian-Marco, Ruan, Xiaoxu, Vallverdu, Germain Salvato, Schmidt, Jonathan, Shen, Jimmy-Xuan, Shimogawa, Ryuichi, Shinohara, Kohei, Singh, Arunima K., Sivonxay, Eric, Smeets, Stef, Smidt, Tess E., Sobolev, Andrei, Spotte-Smith, Evan Walter Clark, Stihl, Christopher, Sun, Wenhao, Sundberg, Jack D., Suzuki, Yuta, Talirz, Leopold, Tang, Hanmei, Taw, Eric, Tezak, Cooper, Therrien, Félix, Thiel, Scott D., Torrisi, Steven B., Turiansky, Mark E., Ueltzen, Katharina, van Setten, Michiel J., Vieten, Josua, Vijay, Sudarshan, Wagner, Nicholas, Wan, Frank, Wang, Amanda, Wang, Jingyang, Wang, Zhenbin, Ward, Logan, Warford, Thomas, Waroquiers, David, Wen, Mingjian, Weser, Oskar, Winner, Nicholas, Winston, Donald, Wolloch, Michael, Wood, Brandon M., Woods-Robinson, Rachel, Xiao, Yihan, Xie, Yaoshu, Yalcin, Firat, Yang, Ruo Xi, Ye, Weike, Zarabadi-Poor, Pezhman, Zeng, Jinzhe, Zhao, Hongsheng, Zheng, Kaifeng, Zhu, He, Zhu, Zhuoying, Zimmermann, Nils E. R., Zügner, Daniel, Persson, Kristin A., Jain, Anubhav, Ong, Shyue Ping
Institutions: Paul Scherrer Institute, Humboldt-Universität zu Berlin, Micron (United States), University of Illinois Urbana-Champaign, Lawrence Berkeley National Laboratory, Lawrence Livermore National Laboratory, University at Buffalo, State University of New York, Institute of Applied Physics and Computational Mathematics, IonQ (United States), Northwestern University, University of Stuttgart, Bristol-Myers Squibb (United States), Tsinghua Shenzhen International Graduate School, École Polytechnique Fédérale de Lausanne, Tsinghua University, Federal Institute For Materials Research and Testing, Friedrich Schiller University Jena, Rice University, Imperial College London, University of Oregon
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
Funders: National Science Foundation, U.S. Department of Energy, European Commission, Deutsche Forschungsgemeinschaft, Fonds De La Recherche Scientifique - FNRS, Gauss Centre for Supercomputing, Engineering and Physical Sciences Research Council, Leibniz-Rechenzentrum, Office of Naval Research, Lawrence Livermore National Laboratory
Awards: G1088636562, G1286236842, G1356433355, G14554683, G1645152785, G1863003419, G2145270357, G243872479, G2777236169, FAIRmat – FAIRe Dateninfrastruktur für die Physik der kondensierten Materie und die chemische Physik fester Stoffe, G3327601824, G340971681, G3669113783, G3685081974, G3746281849, G42916606, G4576448283, G5261056217, G526230902, G6441358257, G8326222658, G895790057, G991281326
OpenAlex ID: W7222962426