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

Zenodo (CERN European Organization for Nuclear Research) 2026 Dataset Open access

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Authors: Sauradeep Majumdar, Swagata Roy, KyuJung Jun, Miguel Steiner, Rafael Gómez‐Bombarelli
DOI: 10.5281/zenodo.18511449
Cited by: 1

Abstract

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 0.3.5torch 2.2.0torchmetrics 1.4.1torch-ema 0.3

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
6 February 2026
Document type
Dataset