no code implementations • 21 Dec 2023 • Arthur France-Lanord, Hadrien Vroylandt, Mathieu Salanne, Benjamin Rotenberg, A. Marco Saitta, Fabio Pietrucci
Identifying optimal collective variables to model transformations, using atomic-scale simulations, is a long-standing challenge.
2 code implementations • 2 Aug 2022 • Tian Xie, Ha-Kyung Kwon, Daniel Schweigert, Sheng Gong, Arthur France-Lanord, Arash Khajeh, Emily Crabb, Michael Puzon, Chris Fajardo, Will Powelson, Yang Shao-Horn, Jeffrey C. Grossman
We create a public analysis library at https://github. com/TRI-AMDD/htp_md to extract multiple properties from the raw data, using both expert designed functions and machine learning models.
2 code implementations • 13 Jan 2021 • Tian Xie, Arthur France-Lanord, Yanming Wang, Jeffrey Lopez, Michael Austin Stolberg, Megan Hill, Graham Michael Leverick, Rafael Gomez-Bombarelli, Jeremiah A. Johnson, Yang Shao-Horn, Jeffrey C. Grossman
Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology.
1 code implementation • 18 Feb 2019 • Tian Xie, Arthur France-Lanord, Yanming Wang, Yang Shao-Horn, Jeffrey C. Grossman
Understanding the dynamical processes that govern the performance of functional materials is essential for the design of next generation materials to tackle global energy and environmental challenges.
