@prefix adms: <http://www.w3.org/ns/adms#> .
@prefix bfo: <http://purl.obolibrary.org/obo/BFO_> .
@prefix chebi: <http://purl.obolibrary.org/obo/CHEBI_> .
@prefix dcat: <http://www.w3.org/ns/dcat#> .
@prefix dcatap: <http://data.europa.eu/r5r/> .
@prefix dct: <http://purl.org/dc/terms/> .
@prefix foaf: <http://xmlns.com/foaf/0.1/> .
@prefix obi: <http://purl.obolibrary.org/obo/OBI_> .
@prefix prov: <http://www.w3.org/ns/prov#> .
@prefix schema1: <http://schema.org/> .
@prefix sio: <http://semanticscience.org/resource/SIO_> .
@prefix skos: <http://www.w3.org/2004/02/skos/core#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://doi.org/https://doi.org/10.18419/DARUS-5169> a dcat:Dataset ;
    dcatap:applicableLegislation <https://creativecommons.org/licenses/by/4.0> ;
    dct:conformsTo [ a dct:Standard ;
            dct:description "https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/" ;
            dct:title "ChemDCAT-AP" ] ;
    dct:creator [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Körmann" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Ikeda" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Grabowski" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Pranav" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Kumar" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Blazej" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Yuji" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Fritz" ] ;
    dct:description "This dataset supports the development and validation of machine learning interatomic potentials (MLIPs) for modeling hydrogen absorption in C14 (hexagonal) and C15 (cubic) TiCr₂-based Laves phases. It includes density functional theory (DFT) calculations, fitted moment tensor potentials (Level 16), and basin-hopping Monte Carlo (BHMC)-sampled structures across a range of hydrogen concentrations and configurations. The data is organized into several directories: database/ contains DFT-calculated energies, forces, and stresses for training (Training_db/) and independent test configurations (Test_db/); dilute_H_configurations/ provides low-concentration hydrogen structures in both C14 and C15 phases, featuring face-connected (1D) and edge-connected (2D) interstitial arrangements computed with DFT; MC_structures/ includes minimum-energy hydrogenated structures from BHMC simulations using the trained MLIPs, along with relaxed DFT configurations, 108-atom C14 structures excluded from training, and the structures from Makarova; and trained_MTPs/ contains the final fitted MLIPs for both C14 (C14.mtp) and C15 (C15.mtp) phases. The dataset captures key aspects of hydrogen behavior in Laves phases, such as interstitial site occupation, hydrogen-hydrogen interactions, and the predictive performance of the force fields, and is fully referenced in the accompanying manuscript and supplementary materials." ;
    dct:identifier "https://doi.org/https://doi.org/10.18419/DARUS-5169" ;
    dct:issued "2025-07-29"^^xsd:date ;
    dct:language [ a dct:LinguisticSystem ;
            dct:description "http://id.loc.gov/vocabulary/iso639-1/en" ;
            dct:title "en" ] ;
    dct:modified "2025-11-04"^^xsd:date ;
    dct:publisher [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "http://purl.org/adms/publishertype/Academia-ScientificOrganisation" ;
                    skos:prefLabel "Academia/Scientific organisation" ] ;
            foaf:name "DaRUS" ] ;
    dct:subject <https://doi.org/https://doi.org/10.18419/DARUS-5169#sample> ;
    dct:title "Data for: Machine learning potentials for hydrogen absorption in TiCr2 Laves phases" ;
    adms:identifier [ a adms:Identifier ;
            dct:description "The id of this dataset within the NFDI4Chem Search Service (https://search.nfdi4chem.de/)" ;
            dct:title "Search Service ID" ;
            skos:notation "https://search.nfdi4chem.de/dataset/doi-10-18419-darus-5169" ],
        [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "https://doi.org/10.18419/DARUS-5169" ] ;
    dcat:landingPage <https://doi.org/10.18419/DARUS-5169> ;
    prov:wasGeneratedBy <https://doi.org/https://doi.org/10.18419/DARUS-5169#measurement> .

obi:0000070 a schema1:DefinedTerm ;
    schema1:name "assay" .

<https://creativecommons.org/licenses/by/4.0> a <http://data.europa.eu/eli/ontology#LegalResource> ;
    dct:title "Attribution 4.0 International (CC BY 4.0)" .

<https://doi.org/10.18419/DARUS-5169> a foaf:Document .

<https://doi.org/https://doi.org/10.18419/DARUS-5169#measurement> a obi:0000070,
        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://doi.org/https://doi.org/10.18419/DARUS-5169#sample> .

<https://doi.org/https://doi.org/10.18419/DARUS-5169#sample_compound> a chebi:23367 .

<https://doi.org/https://doi.org/10.18419/DARUS-5169#sample> a sio:001378 ;
    bfo:0000051 <https://doi.org/https://doi.org/10.18419/DARUS-5169#sample_compound> ;
    dct:title "evaluated sample" .