Project ID: plumID:25.004
Name: Machine Learning-Driven Molecular Dynamics Unveil a Bulk Phase Transformation Driving Ammonia Synthesis on Barium Hydride
Archive: https://github.com/AxelTG/BaH2/archive/master.zip (browse)
Category: chemistry
Keywords: OPES, OPES flooding, Catalysis, Ammonia Synthesis
PLUMED version: 2.9
Contributor: Axel Tosello Gardini
Submitted on: 02 Feb 2025
Publication: unpublished

PLUMED input files

File Compatible with
2NH_formation_flooding/plumed.dat tested on v2.10 tested on master
H2_flooding/coverage_16.7/plumed.dat tested on v2.10 tested on master
H2_flooding/coverage_33.3/plumed.dat tested on v2.10 tested on master
H2_flooding/coverage_5.5/plumed.dat tested on v2.10 tested on master
H2_flooding/coverage_50/plumed.dat tested on v2.10 tested on master
HNNH_formation_flooding/plumed.dat tested on v2.10 tested on master
NH2_formation/plumed.dat tested on v2.10 tested on master
NH3_formation/plumed.dat tested on v2.10 tested on master
NNH_form/700K/plumed.dat tested on v2.10 tested on master
NNH_form/plumed.dat tested on v2.10 tested on master
NNH_formation_flooding/plumed.dat tested on v2.10 tested on master

Last tested: 23 Apr 2025, 10:12:19

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] 02 Feb 2025: original submission

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plumeDnest:25.004