PLUMED-NEST

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
DeepMD_simulations/Biased/plumed_max_h2h.dat
DeepMD_simulations/Biased/plumed_max_hn.dat
DeepMD_simulations/Biased/plumed_max_nn.dat
DeepMD_simulations/Biased/plumed_min_h1n.dat
DeepMD_simulations/Biased/plumed_min_hn.dat
DeepMD_simulations/Biased/plumed_min_n1h.dat
DeepMD_simulations/FES_calculation/plumed.dat
DeepMD_simulations/Kinetic_rate/plumed.dat
DeepMD_simulations/Unbiased/plumed.dat

Last tested: 22 Apr 2024, 20:42:44

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

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