PLUMED-NEST

Project ID: plumID:24.021
Name: Ab initio machine learning simulation of calcium carbonate from aqueous solutions to the solid state
Archive: https://github.com/PabloPiaggi/CaCO3-SCAN-ML/archive/refs/heads/light.zip
Category: chemistry
Keywords: ion pairing, caco3, opes, proton transfer, crystallization
PLUMED version: 2.8
Contributor: Pablo Piaggi
Submitted on: 25 Sep 2024
Publication: unpublished

PLUMED input files

File	Compatible with
…ar-dynamics/ion-pairing/caco3-batches/1/plumed.dat
…ar-dynamics/ion-pairing/caco3-batches/2/plumed.dat
…ar-dynamics/ion-pairing/caco3-batches/3/plumed.dat
…ar-dynamics/ion-pairing/caco3-batches/4/plumed.dat
…ion-pairing/caco3-batches-extra-large/1/plumed.dat
…ion-pairing/caco3-batches-extra-large/2/plumed.dat
…ion-pairing/caco3-batches-extra-large/3/plumed.dat
…ion-pairing/caco3-batches-extra-large/4/plumed.dat
…-pairing/caco3-batches-large/1/Analysis/plumed.dat
…amics/ion-pairing/caco3-batches-large/1/plumed.dat
…-pairing/caco3-batches-large/2/Analysis/plumed.dat
…amics/ion-pairing/caco3-batches-large/2/plumed.dat
…-pairing/caco3-batches-large/3/Analysis/plumed.dat
…amics/ion-pairing/caco3-batches-large/3/plumed.dat
…-pairing/caco3-batches-large/4/Analysis/plumed.dat
…amics/ion-pairing/caco3-batches-large/4/plumed.dat
molecular-dynamics/proton-transfer/plumed.dat

Last tested: 23 Apr 2025, 10:09:07

Project description and instructions
Simulations were performed using the following codes. LAMMPS (23 Jun 2022), DeePMD-kit v2.1.3, and PLUMED 2.8.0

Submission history
[v1] 25 Sep 2024: original submission

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