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Publication: unpublished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: 22 Apr 2025, 09:59:37

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] 02 Feb 2025: original submission

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plumeDnest:25.004