Published February 6, 2026
| Version v4
Dataset
Open
Dataset: The free energy landscape of Li- and Na-ion transport in nanoconfinement with machine learning interatomic potentials
Authors/Creators
-
1.
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
(1.5 GB)
| Name | Size | Download all |
|---|---|---|
|
md5:21f96a3dbb466f17d27b0b3cd84dc4a7
|
1.5 GB | Preview Download |
Additional details
Software
- Repository URL
- https://github.com/learningmatter-mit/NeuralForceField