Additional data for "Hydrogen liquid-liquid transition from first principles and machine learning" [* Cross-Reference *]

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Tenti, Giacomo; Jäckl, Bastian; Nakano, Kousuke; Rupp, Matthias; Casula, Michele, 2025, "Additional data for "Hydrogen liquid-liquid transition from first principles and machine learning" [* Cross-Reference *]", https://lore.list.lu/citation?persistentId=perma:LIST.VCN0ZH, LIST Open Repository, V1
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Description
The 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  (2025-07-22)
***This entry has been automatically imported via Datacite by LIST harvest scripts. Please refer to https://doi.org/10.5281/zenodo.14790036 for the original and latest version of the dataset and data downloads*** (2025-07-30)
Subject Physics
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