Project ID: plumID:24.035
Name: Data efficient machine learning potentials for modeling catalytic reactivity via active learning and enhanced sampling
Archive: https://github.com/luigibonati/DEAL/archive/main.zip (browse)
Category: chemistry
Keywords: opes, catalysis, ammonia, machine learning potentials
PLUMED version: 2.9
Contributor: Luigi Bonati
Submitted on: 13 Dec 2024
Publication: S. Perego, L. Bonati, Data efficient machine learning potentials for modeling catalytic reactivity via active learning and enhanced sampling. npj Computational Materials. 10 (2024)
PLUMED input files
| File | Compatible with |
|---|---|
| …/1_exploration/N2_flooding_inputs/plumed-fresh.dat |   |
| …_exploration/N2_flooding_inputs/plumed-restart.dat | |
| notebooks/2_convergence/N2_opes_inputs/plumed.dat | |
Last tested: 23 Apr 2025, 10:06:56
Project description and instructions
See software and instructions to generate the input files here.
Submission history
[v1] 13 Dec 2024: original submission
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