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, Ammonia Decomposition on Lithium Imide Surfaces: A New Paradigm in Heterogeneous Catalysis (2022)

PLUMED input files

File Compatible with
AIMD_simulation/plumed.dat tested on v2.9 tested on master
DeepMD_simulations/Biased/plumed_max_h2h.dat tested on v2.9 tested on master
DeepMD_simulations/Biased/plumed_max_hn.dat tested on v2.9 tested on master
DeepMD_simulations/Biased/plumed_max_nn.dat tested on v2.9 tested on master
DeepMD_simulations/Biased/plumed_min_h1n.dat tested on v2.9 tested on master
DeepMD_simulations/Biased/plumed_min_hn.dat tested on v2.9 tested on master
DeepMD_simulations/Biased/plumed_min_n1h.dat tested on v2.9 tested on master
DeepMD_simulations/FES_calculation/plumed.dat tested on v2.9 tested on master
DeepMD_simulations/Kinetic_rate/plumed.dat tested on v2.9 tested on master
DeepMD_simulations/Unbiased/plumed.dat tested on v2.9 tested on master

Last tested: 26 Jan 2024, 15:18:07

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.

Submission history
[v1] 09 Jul 2023: original submission

Badge
Click on the image below and get the code to add the badge to your website!
plumeDnest:23.028