chemtrain-deploy: A Parallel and Scalable Framework for Machine Learning Potentials in Million-Atom MD Simulations

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Authors: Paul Fuchs; Weilong Chen; Stephan Thaler; Julija Zavadlav

Journal title: Journal of Chemical Theory and Computation

Journal number: 21

Journal publisher: American Chemical Society

Published year: 2025

DOI identifier: 10.48550/ARXIV.2506.04055

ISSN: 1549-9626