PLUMED-NEST

Project ID: plumID:22.016
Name: Homogeneous ice nucleation in an ab initio machine learning model of water
Archive: https://github.com/PabloPiaggi/IceNucleationSeeding-SCAN-ML/archive/refs/heads/master.zip
Category: chemistry
Keywords: ice, water, nucleation, seeding, environment similarity, interfacial free energy, interfaces
PLUMED version: 2.8
Contributor: Pablo Piaggi
Submitted on: 31 Mar 2022
Publication: P. M. Piaggi, J. Weis, A. Z. Panagiotopoulos, P. G. Debenedetti, R. Car, Homogeneous ice nucleation in an ab initio machine-learning model of water. Proceedings of the National Academy of Sciences. 119 (2022)

PLUMED input files

File	Compatible with
SurfaceFreeEnergy/Basal/plumed.dat
SurfaceFreeEnergy/Basal/plumed.start.dat
…rs/FindOptimalOrderParameter/IceIh/plumed-base.dat
…ameters/FindOptimalOrderParameter/IceIh/plumed.dat
…s/FindOptimalOrderParameter/Liquid/plumed-base.dat
…meters/FindOptimalOrderParameter/Liquid/plumed.dat
…timalOrderParameter-SmallEnv/IceIh/plumed-base.dat
…indOptimalOrderParameter-SmallEnv/IceIh/plumed.dat
…imalOrderParameter-SmallEnv/Liquid/plumed-base.dat
…ndOptimalOrderParameter-SmallEnv/Liquid/plumed.dat
SurfaceFreeEnergy/Prismatic/plumed.dat
SurfaceFreeEnergy/Prismatic/plumed.start.dat
SurfaceFreeEnergy/SecondaryPrismatic/plumed.dat
…faceFreeEnergy/SecondaryPrismatic/plumed.start.dat

Last tested: 23 Apr 2025, 10:13:12

Project description and instructions
Input files for the software. LAMMPS (15 Apr 2020), DeePMD-kit v1.0.2-1-g6aee326-dirty - source brach: r1.0 - source commit: 6aee326, PLUMED 2.8.0-dev (git: 54560ef-dirty).

Submission history
[v1] 31 Mar 2022: original submission

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