Project ID: plumID:21.002
Name: Phase equilibrium of water with hexagonal and cubic ice using the SCAN functional
Archive: https://github.com/PabloPiaggi/PhaseEquilibriumWaterIceSCAN/archive/main.zip (browse)
Category: materials
Keywords: ice, water, SCAN, OPES, VES, multithermal, crystallization, environment similarity, refcv, reweighting
PLUMED version: 2.8
Contributor: Pablo Piaggi
Submitted on: 09 Jan 2021
Publication: P. M. Piaggi, A. Z. Panagiotopoulos, P. G. Debenedetti, R. Car, Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional. Journal of Chemical Theory and Computation. 17, 3065–3077 (2021)
PLUMED input files
Last tested: 07 Oct 2024, 17:43:51
Project description and instructions
The simulations were performed with LAMMPS, PLUMED, the DeePMD-kit and QuantumEspresso.
Submission history
[v1] 09 Jan 2021: original submission
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