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, 2026, "Additional data for "Hydrogen liquid-liquid transition from first principles and machine learning" [* Cross-Reference *]", https://lore.list.lu/citation?persistentId=perma:LIST.OSLUIX, 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 OpenAlex by LIST harvest scripts. Please refer to https://doi.org/10.5281/zenodo.14790037 for the original and latest version of the publication*** (2026-07-01)
Subject Other
Keyword Ab initio, Interatomic potential, Hydrogen, Transition (genetics), Ab initio quantum chemistry methods
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