Project ID: plumID:25.022
Name: Imidazole Diffusion in SALEM-2 MOF
Archive: https://github.com/kul-group/HIm-SALEM-2_OPES_paper/archive/refs/heads/main.zip
Category: materials
Keywords: OPES, Diffusion, Ring opening, MOFs, Machine Learning Potentials
PLUMED version: 2.8.2
Contributor: Sudheesh Kumar Ethirajan
Submitted on: 14 Jul 2025
Publication: S. K. Ethirajan, A. R. Kulkarni, Modeling Diffusion in Metal-Organic Frameworks using On-the-fly Probability Enhanced Sampling-based Machine Learning Potentials (2025)
PLUMED input files
| File | Compatible with |
|---|---|
| templates/4MR_diffusion/plumed.dat |   |
| templates/6MR_diffusion/plumed.dat | |
Last tested: 25 Jul 2025, 11:29:56
Project description and instructions
Input files for LAMMPS (stable_2Aug2023_update1) with PLUMED using DeePMD potentials (v2.2.10) are in the archive.
Click here to open manual pages for actions used in this project.
Submission history
[v1] 14 Jul 2025: original submission
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