Supporting Information: Machine Learning-Accelerated Path Integral Molecular Dynamics Simulations of Organic Electrolytes
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posted on 2025-10-09, 12:07 authored by Michael Chen, Alan Robledo, Christian Schaefer, Katherine Han, Cecilia Clementi, Mark TuckermanThe supplemental material includes benchmark results
evaluating the accuracy of our ML potential with re-
spect to reference DFT (PBE-D3) calculations. We also
provide the cumulative density averages over the course
14
of our PIMD simulations sampling NPT and the mean
square displacements used to determine each of the dif-
fusion coefficients we report in this work
