@prefix bfo: <http://purl.obolibrary.org/obo/BFO_> .
@prefix chebi: <http://purl.obolibrary.org/obo/CHEBI_> .
@prefix chemdcatap: <https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/> .
@prefix dcat: <http://www.w3.org/ns/dcat#> .
@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_> .

<https://doi.org/https://doi.org/10.18419/DARUS-3516> a dcat:Dataset,
        chemdcatap:SubstanceSampleCharacterizationDataset ;
    dct:conformsTo [ a dct:Standard ;
            dct:identifier <https://docs.nmrxiv.org/submission-guides/data-model/spectra.html> ] ;
    dct:description """Data for the publication "Performance of two complementary machine-learned potentials in modelling chemically complex systems", npj. Comp. Mat.

<p>This data set contains
<ul>
<li>the datasets of structures in cfg and npz formats</li>
<li>INCAR file which was used for VASP calculations</li>
<li>python script for reading npz format</li>
</ul>

These are essentially the 2-, 3-, and 4-component configurations (converted from OUTCARs) used to train families of machine-learning potentials. 

Data contains both 0K and finite-T structures of Ta-V-Cr-W subsystems, approx. 6000 configurations in total. 

The "in-distribution" data has 10 splits onto training/testing parts (in 80%/20% proportion), for the cross-validation tests. 

The "out-of-distribution" data is not split, it is used only for testing the accuracy.""" ;
    dct:identifier "https://doi.org/https://doi.org/10.18419/DARUS-3516" ;
    dct:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dct:publisher <https://search.nfdi4chem.de/organization/9a7d2a53-21f6-412a-afb9-a15122df0640> ;
    dct:subject <https://doi.org/https://doi.org/10.18419/DARUS-3516#sample> ;
    dct:title "Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems" ;
    prov:wasGeneratedBy <https://doi.org/https://doi.org/10.18419/DARUS-3516#measurement> .

<http://id.loc.gov/vocabulary/iso639-1/en> a dct:LinguisticSystem .

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

<https://doi.org/https://doi.org/10.18419/DARUS-3516#measurement> a obi:0000070,
        prov:Activity ;
    prov:used <https://doi.org/https://doi.org/10.18419/DARUS-3516#sample> .

<https://doi.org/https://doi.org/10.18419/DARUS-3516#sample_compound> a chebi:23367 .

<https://search.nfdi4chem.de/organization/9a7d2a53-21f6-412a-afb9-a15122df0640> a foaf:Organization ;
    foaf:name "DaRUS" .

<https://doi.org/https://doi.org/10.18419/DARUS-3516#sample> a sio:001378 ;
    bfo:0000051 <https://doi.org/https://doi.org/10.18419/DARUS-3516#sample_compound> ;
    dct:title "evaluated sample" .