Additional data for "Hydrogen liquid-liquid transition from first principles and machine learning"

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dc.contributor.authorTenti, Giacomo
dc.contributor.authorJäckl, Bastian
dc.contributor.authorNakano, Kousuke
dc.contributor.authorRupp, Matthias
dc.contributor.authorCasula, Michele
dc.date.accessioned2025-07-23T10:56:07Z
dc.date.available2025-07-23T10:56:07Z
dc.date.created2025-07-22T20:23:11Z
dc.date.issued2025
dc.description.abstractThe dataset supports the paper "Hydrogen liquid-liquid transition from first principles and machine learning". The files contain: Final MACE machine learning interatomic potential used for all simulations. Trajectories and thermodynamic quantities obtained with classical NVT MD simulations on hydrogen systems with size N = 128, 256, 512, 2056 at various temperatures. Results obtained with ab initio MD simulation on a system of N=512 hydrogen atoms.  PIMD results at T = 900K and T=1000K 
dc.description.versionpublisheddeu
dc.identifier.doi10.5281/zenodo.14790036
dc.identifier.urihttps://kops.uni-konstanz.de/handle/123456789/74106
dc.language.isoeng
dc.rightsCreative Commons Attribution 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/legalcode
dc.subject.ddc004
dc.titleAdditional data for "Hydrogen liquid-liquid transition from first principles and machine learning"eng
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kops.citation.iso690TENTI,  Giacomo,  Bastian JÄCKL,  Kousuke NAKANO,  Matthias RUPP,  Michele CASULA, 2025. Additional data for "Hydrogen liquid-liquid transition from first principles and machine learning"deu
kops.citation.iso690TENTI,  Giacomo,  Bastian JÄCKL,  Kousuke NAKANO,  Matthias RUPP,  Michele CASULA, 2025. Additional data for "Hydrogen liquid-liquid transition from first principles and machine learning"eng
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