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Published October 8, 2025 | Version v3
Dataset Open

Dataset: The free energy landscape of Li- and Na-ion transport in nanoconfinement with machine learning interatomic potentials

Authors/Creators

  • 1. ROR icon Massachusetts Institute of Technology

Description

This folder consists of Python codes and data files required to run and analyze umbrella sampling and unbiased MD simulations for Li and Na-ion transport in solvated zeolites. 
Note: The codes in this work have been run with the following specific Torch versions within the NFF conda environment:
mace-torch 0.3.5
torch 2.2.0
torchmetrics 1.4.1
torch-ema 0.3

Files

ion_solvent_zeolite_data.zip

Files (1.4 GB)

Name Size Download all
md5:6ea8ed22bbc6fdc1ef37f931c3510e8a
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Additional details

Software

Repository URL
https://github.com/learningmatter-mit/NeuralForceField