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ZENODO
Dataset . 2021
Data sources: Datacite
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Dataset . 2021
Data sources: ZENODO
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Dataset . 2021
Data sources: Datacite
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Claim

Data from "Phase equilibrium of water with hexagonal and cubic ice using the SCAN functional "

Research datakeyboard_double_arrow_right Dataset 09 Apr 2021Publisher:Zenodo
Authors: Piaggi, Pablo M.; Panagiotopoulos, Athanassios Z.; Debenedetti, Pablo G.; Car, Roberto;

doi: 10.5281/zenodo.4673699 , 10.5281/zenodo.4673698

Data from "Phase equilibrium of water with hexagonal and cubic ice using the SCAN functional "

Abstract

Input files to reproduce the results of the article "Phase equilibrium of water with hexagonal and cubic ice using the SCAN functional". This is a summary of the contents of each folder: CoexistenceSimulations: LAMMPS input files to run coexistence simulations of liquid water-ice Ih and liquid water-ice Ic, using the neural network potential (NNP) and TIP4P/Ice. Crystallization: LAMMPS + PLUMED files to run crystallization simulations of ice Ih and Ic in the isothermal and multithermal ensembles. EnthalpyDifferenceIces0K: LAMMPS input files to calculate enthalpies at 0 K of ice Ih and ice Ic at 0 K using the NNP and TIP4P/Ice. QuantumEspresso input files to perform SCAN calculations. Initial configurations of 30 different proton configurations are included. MultithermalSimulations: LAMMPS + PLUMED input files to run multithermal simulations of liquid water, ice Ih, and ice Ic. NNP-DeePMD-model: DeePMD NNP frozen model. The file inside this folder is needed to run all calculations using the NNP. Reweight: Example of input files to perform reweighting using SCAN energies of configurations obtained from a trajectory driven by the NNP.

Related Organizations
Keywords

water, ice, machine learning model, density-functional theory, molecular dynamics, enhanced sampling

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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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