A practical guide to machine learning interatomic potentials

K. J. Schmidt

Ryan Jacobs Dane Morgan Siamak Attarian Jun Meng Chen Shen Zhenghao Wu Clare Yijia Xie Julia H. Yang Nongnuch Artrith Ben Blaiszik Gerbrand Ceder Kamal Choudhary Gábor Csányi Ekin Dogus Cubuk Bowen Deng Ralf Drautz Xiang Fu 0005 Jonathan Godwin Vasant G. Honavar Olexandr Isayev Anders Johansson Boris Kozinsky Stefano Martiniani Shyue Ping Ong Igor Poltavsky K. J. Schmidt So Takamoto Aidan Thompson Julia Westermayr Brandon M. Wood A practical guide to machine learning interatomic potentials - Status and future. 2025 March abs/2503.09814 CoRR https://doi.org/10.48550/arXiv.2503.09814 db/journals/corr/corr2503.html#abs-2503-09814 streams/journals/corr

Ryan Jacobs Lane E. Schultz Aristana Scourtas K. J. Schmidt Owen Price Skelly Will Engler Ian T. Foster Ben Blaiszik Paul M. Voyles Dane Morgan Machine learning materials properties with accurate predictions, uncertainty estimates, domain guidance, and persistent online accessibility. 45051 2024 5 Mach. Learn. Sci. Technol. 3 https://doi.org/10.1088/2632-2153/ad95db db/journals/mlst/mlst5.html#JacobsSSSSEFBVM24 streams/journals/mlst

K. J. Schmidt Aristana Scourtas Logan T. Ward Steve Wangen Marcus Schwarting Isaac Darling Ethan Truelove Aadit Ambadkar Ribhav Bose Zoa Katok Jingrui Wei Xiangguo Li Ryan Jacobs Lane Schultz Doyeon Kim Michael Ferris 0001 Paul M. Voyles Dane Morgan Ian T. Foster Ben Blaiszik Foundry-ML (latest). 2024 January https://doi.org/10.5281/zenodo.10480758 Zenodo streams/repo/zenodo K. J. Schmidt Aristana Scourtas Logan T. Ward Steve Wangen Marcus Schwarting Isaac Darling Ethan Truelove Aadit Ambadkar Ribhav Bose Zoa Katok Jingrui Wei Xiangguo Li Ryan Jacobs Lane Schultz Doyeon Kim Michael Ferris 0001 Paul M. Voyles Dane Morgan Ian T. Foster Ben Blaiszik Foundry-ML - Software and Services to Simplify Access to Machine Learning Datasets in Materials Science. 2024 January https://doi.org/10.5281/zenodo.10494645 Zenodo data/10/SchmidtSWWSDTABKWLJSKFVMFB24d streams/repo/zenodo K. J. Schmidt Aristana Scourtas Logan T. Ward Steve Wangen Marcus Schwarting Isaac Darling Ethan Truelove Aadit Ambadkar Ribhav Bose Zoa Katok Jingrui Wei Xiangguo Li Ryan Jacobs Lane Schultz Doyeon Kim Michael Ferris 0001 Paul M. Voyles Dane Morgan Ian T. Foster Ben Blaiszik Foundry-ML - Software and Services to Simplify Access to Machine Learning Datasets in Materials Science. 2024 January https://doi.org/10.5281/zenodo.10535360 Zenodo data/10/SchmidtSWWSDTABKWLJSKFVMFB24d streams/repo/zenodo K. J. Schmidt Aristana Scourtas Logan T. Ward Steve Wangen Marcus Schwarting Isaac Darling Ethan Truelove Aadit Ambadkar Ribhav Bose Zoa Katok Jingrui Wei Xiangguo Li Ryan Jacobs Lane Schultz Doyeon Kim Michael Ferris 0001 Paul M. Voyles Dane Morgan Ian T. Foster Ben Blaiszik Foundry-ML - Software and Services to Simplify Access to Machine Learning Datasets in Materials Science. 2024 January https://doi.org/10.5281/zenodo.10552100 Zenodo data/10/SchmidtSWWSDTABKWLJSKFVMFB24d streams/repo/zenodo

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 Matthew 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 Rankovic Samuel G. Rodriques Jacob N. Sanders Philippe Schwaller Marcus Schwarting Jiale Shi Berend Smit Ben E. Smith Joren Van Heck Christoph Völker Logan T. Ward Sean Warren Benjamin Weiser Sylvester Zhang Xiaoqi Zhang Ghezal Ahmad Zia Aristana Scourtas K. J. Schmidt Ian T. Foster Andrew D. White Ben Blaiszik 14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon. 2023 abs/2306.06283 CoRR https://doi.org/10.48550/arXiv.2306.06283 db/journals/corr/corr2306.html#abs-2306-06283

Nikil Ravi Pranshu Chaturvedi Eliu A. Huerta Zhengchun Liu Ryan Chard Aristana Scourtas K. J. Schmidt Kyle Chard Ben Blaiszik Ian T. Foster FAIR principles for AI models, with a practical application for accelerated high energy diffraction microscopy. 2022 abs/2207.00611 CoRR https://doi.org/10.48550/arXiv.2207.00611 db/journals/corr/corr2207.html#abs-2207-00611

K. J. Schmidt M. R. Wolff Effizienz und Effizienzkriterien von Arbeitsplatzrechnern bei kommerziellem Einsatz. 141-166 1981 conf/pcomp/1981 Personal Computing db/conf/pcomp/pcomp1981.html#SchmidtW81 Qianxiang Ai Alexander Al-Feghali Aadit Ambadkar Nongnuch Artrith Siamak Attarian Shruti Badhwar Ben Blaiszik Joshua D. Bocarsly Ribhav Bose Andres M. Bran Stefan Bringuier L. Catherine Brinson Gerbrand Ceder Kyle Chard Ryan Chard Pranshu Chaturvedi Kamal Choudhary Defne Circi Sam Cox Gábor Csányi Ekin Dogus Cubuk Isaac Darling Bowen Deng Ralf Drautz Will Engler Matthew L. Evans Michael C. FerrisMichael Ferris 0001 Ian T. Foster Xiang Fu 0005 Nicolas Gastellu Jerome Genzling María Victoria Gil Jonathan Godwin Ankur K. Gupta Joren Van Heck Vasant G. Honavar Zhi Hong Eliu A. Huerta Alishba Imran Olexandr Isayev Kevin Maik Jablonka Ryan Jacobs Anders Johansson Bert de JongWibe A. de Jong Zoa Katok Doyeon Kim Boris Kozinsky Sabine Kruschwitz Anne Labarre Jakub Lála Xiangguo Li Tao Liu Zhengchun Liu Steven Ma Sauradeep Majumdar Stefano Martiniani Jun Meng Garrett W. Merz Nicolas Moitessier Dane Morgan Elias Moubarak Beatriz Mouriño Shyue Ping Ong Brenden Pelkie Michael Pieler Igor Poltavsky Mayk Caldas Ramos Bojana Rankovic Nikil Ravi Samuel G. Rodriques Jacob N. Sanders Lane SchultzLane E. Schultz Philippe Schwaller Marcus Schwarting Aristana Scourtas Chen Shen Jiale Shi Owen Price Skelly Berend Smit Ben E. Smith So Takamoto Aidan Thompson Ethan Truelove Christoph Völker Paul M. Voyles Steve Wangen Logan T. Ward Sean Warren Jingrui Wei Benjamin Weiser Julia Westermayr Andrew D. White M. R. Wolff Brandon M. Wood Zhenghao Wu Clare Yijia Xie Julia H. Yang Sylvester Zhang Xiaoqi Zhang Ghezal Ahmad Zia