Datensatz: Additional data for "Hydrogen liquid-liquid transition from first principles and machine learning"
Lade...
Datum der Erstveröffentlichung
2025
Autor:innen
Andere Beitragende
Repositorium der Erstveröffentlichung
Zenodo
Version des Datensatzes
DOI (Link zu den Daten)
Link zur Lizenz
Angaben zur Forschungsförderung
Projekt
Core Facility der Universität Konstanz
Bewerten Sie die FAIRness der Forschungsdaten
Titel in einer weiteren Sprache
Publikationsstatus
Published
Zusammenfassung
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
Zusammenfassung in einer weiteren Sprache
Fachgebiet (DDC)
004 Informatik
Schlagwörter
Zitieren
ISO 690
TENTI, Giacomo, Bastian JÄCKL, Kousuke NAKANO, Matthias RUPP, Michele CASULA, 2025. Additional data for "Hydrogen liquid-liquid transition from first principles and machine learning"BibTex
RDF
<rdf:RDF
xmlns:dcterms="http://purl.org/dc/terms/"
xmlns:dc="http://purl.org/dc/elements/1.1/"
xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"
xmlns:bibo="http://purl.org/ontology/bibo/"
xmlns:dspace="http://digital-repositories.org/ontologies/dspace/0.1.0#"
xmlns:foaf="http://xmlns.com/foaf/0.1/"
xmlns:void="http://rdfs.org/ns/void#"
xmlns:xsd="http://www.w3.org/2001/XMLSchema#" >
<rdf:Description rdf:about="https://kops.uni-konstanz.de/server/rdf/resource/123456789/74106">
<dc:rights>Creative Commons Attribution 4.0 International</dc:rights>
<dcterms:rights rdf:resource="https://creativecommons.org/licenses/by/4.0/legalcode"/>
<dc:creator>Casula, Michele</dc:creator>
<dcterms:isPartOf rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/71925"/>
<dc:contributor>Nakano, Kousuke</dc:contributor>
<dcterms:title>Additional data for "Hydrogen liquid-liquid transition from first principles and machine learning"</dcterms:title>
<foaf:homepage rdf:resource="http://localhost:8080/"/>
<dc:language>eng</dc:language>
<dc:creator>Tenti, Giacomo</dc:creator>
<bibo:uri rdf:resource="https://kops.uni-konstanz.de/handle/123456789/74106"/>
<dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2025-07-23T10:56:07Z</dc:date>
<dcterms:abstract>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 </dcterms:abstract>
<dc:contributor>Rupp, Matthias</dc:contributor>
<dcterms:available rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2025-07-23T10:56:07Z</dcterms:available>
<dcterms:issued>2025</dcterms:issued>
<dc:creator>Jäckl, Bastian</dc:creator>
<dc:creator>Rupp, Matthias</dc:creator>
<dc:creator>Nakano, Kousuke</dc:creator>
<void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/>
<dc:contributor>Casula, Michele</dc:contributor>
<dc:contributor>Tenti, Giacomo</dc:contributor>
<dc:contributor>Jäckl, Bastian</dc:contributor>
<dcterms:created rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2025-07-22T20:23:11Z</dcterms:created>
<dspace:isPartOfCollection rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/71925"/>
</rdf:Description>
</rdf:RDF>Kommentar zur Publikation
Universitätsbibliographie
Ja
