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DEIXIS Online: Machine-Learning Atoms

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Copyright 2024 American Chemical Society. Reprinted with permission from Langmuir, 40, 4914-492.

Tristan Maxon, a University of Alabama DOE CSGF recipient, shows that AI models learn to simulate atomic interactions. Motivated by the question, "Could a high-performance machine learning model trained only on the physics of liquid water also accurately simulate water’s ice and gas phases?" Maxson began to test new machine learning interatomic potentials model at the limits of the possible.