Project ID: plumID:24.004
Name: Enhanced sampling of Crystal Nucleation with Graph Representation Learnt Variables
Archive: https://github.com/connorzzou/PLUMED-NEST/raw/main/GNN-PLUMED-Nucleation-main.zip
Category: materials
Keywords: metadynamics, nucleation, machine learning
PLUMED version: 2.8.1
Contributor: Ziyue Zou
Submitted on: 16 Feb 2024
Publication: Z. Zou, P. Tiwary, Enhanced Sampling of Crystal Nucleation with Graph Representation Learnt Variables. The Journal of Physical Chemistry B. 128, 3037–3045 (2024)
PLUMED input files
| File | Compatible with |
|---|---|
| glycine/plumed.start.dat |    |
| glycine/post-process/plumed.dat | |
| iron/plumed.dat | |
| iron/plumed.start.dat | |
| iron/post-process/plumed.dat | |
Last tested: 22 Apr 2024, 20:42:48
Project description and instructions
LAMMPS version 23Jun2022. Gromacs version 2021.6. PLUMED version 2.8.1. Libtorch plugin required.
Submission history
[v1] 16 Feb 2024: original submission
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