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 tested on v2.9 tested on master
scripts/LAMMPS/plumed_LAMMPS/plumed.driver.dat tested on v2.9 tested on master

Last tested: 28 Feb 2024, 06:46:10

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

Badge
Click on the image below and get the code to add the badge to your website!
plumeDnest:24.000