Project ID: plumID:23.028
Name: Reactant-Induced Dynamics of Lithium Imide Surfaces during the Ammonia Decomposition Process
Archive: https://github.com/Manyi-Yang/Li2NH-NH3-decomposition/archive/refs/heads/main.zip
Category: chemistry
Keywords: Ammonia decomposition; Dynamics;OPES; Neural Network potential
PLUMED version: 2.9
Contributor: Manyi Yang
Submitted on: 09 Jul 2023
Publication: M. Yang, U. Raucci, M. Parrinello, Reactant-induced dynamics of lithium imide surfaces during the ammonia decomposition process. Nature Catalysis. 6, 829–836 (2023)

PLUMED input files

File Compatible with
AIMD_simulation/plumed.dat tested on v2.10 tested on master
DeepMD_simulations/Biased/plumed_max_h2h.dat tested on v2.10 tested on master
DeepMD_simulations/Biased/plumed_max_hn.dat tested on v2.10 tested on master
DeepMD_simulations/Biased/plumed_max_nn.dat tested on v2.10 tested on master
DeepMD_simulations/Biased/plumed_min_h1n.dat tested on v2.10 tested on master
DeepMD_simulations/Biased/plumed_min_hn.dat tested on v2.10 tested on master
DeepMD_simulations/Biased/plumed_min_n1h.dat tested on v2.10 tested on master
DeepMD_simulations/FES_calculation/plumed.dat tested on v2.10 tested on master
DeepMD_simulations/Kinetic_rate/plumed.dat tested on v2.10 tested on master
DeepMD_simulations/Unbiased/plumed.dat tested on v2.10 tested on master

Last tested: 22 Apr 2025, 10:00:47

Project description and instructions
It contains the input files necessary to reproduce the results contained here. Simulations were performed in combination with LAMMPS, Deepmd-kit, and CP2K. Please check the README file in each folder of the GitHub repository for more details.

Click here to open manual pages for actions used in this project.

Submission history
[v1] 09 Jul 2023: original submission

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plumeDnest:23.028