Project ID: plumID:24.000
Name: Ammonia Decomposition on Non-stoichiometric Lithium Imide
Archive: https://github.com/francescomambretti/Li2NH-LiNH2_mix/archive/refs/heads/main.zip
Category: chemistry
Keywords: ammonia decomposition, non-stoichiometric lithium imide, machine learning interatomic potentials, enhanced sampling, heterogeneous catalysis
PLUMED version: 2.8.1
Contributor: Francesco Mambretti
Submitted on: 12 Jan 2024
Publication: F. Mambretti, U. Raucci, M. Yang, M. Parrinello, How Does Structural Disorder Impact Heterogeneous Catalysts? The Case of Ammonia Decomposition on Non-stoichiometric Lithium Imide. ACS Catalysis. 14, 1252–1256 (2024)
PLUMED input files
| File | Compatible with |
|---|---|
| scripts/LAMMPS/plumed_LAMMPS/plumed.dat |   |
| scripts/LAMMPS/plumed_LAMMPS/plumed.driver.dat | |
Last tested: 22 Apr 2024, 20:40:59
Project description and instructions
Originally used with GROMACS version 2016.3. Software used is ASE, Ovito (Python), LAMMPS, Plumed, DeepMD-Kit, Quantum Espresso. Detailed Instructions are in the GitHub page.
Submission history
[v1] 12 Jan 2024: original submission
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