Dataset Open Access

Scripts and Models for "Predicting electronic structures at any length scale with machine learning"

Fiedler, Lenz; Schmerler, Steve; Modine, Normand; Vogel, Dayton J.; Popoola, Gabriel A.; Thompson, Aidan; Rajamanickam, Sivasankaran; Cangi, Attila

DCAT Export

<?xml version='1.0' encoding='utf-8'?>
<rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:adms="http://www.w3.org/ns/adms#" xmlns:cnt="http://www.w3.org/2011/content#" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:dct="http://purl.org/dc/terms/" xmlns:dctype="http://purl.org/dc/dcmitype/" xmlns:dcat="http://www.w3.org/ns/dcat#" xmlns:duv="http://www.w3.org/ns/duv#" xmlns:foaf="http://xmlns.com/foaf/0.1/" xmlns:frapo="http://purl.org/cerif/frapo/" xmlns:geo="http://www.w3.org/2003/01/geo/wgs84_pos#" xmlns:gsp="http://www.opengis.net/ont/geosparql#" xmlns:locn="http://www.w3.org/ns/locn#" xmlns:org="http://www.w3.org/ns/org#" xmlns:owl="http://www.w3.org/2002/07/owl#" xmlns:prov="http://www.w3.org/ns/prov#" xmlns:rdfs="http://www.w3.org/2000/01/rdf-schema#" xmlns:schema="http://schema.org/" xmlns:skos="http://www.w3.org/2004/02/skos/core#" xmlns:vcard="http://www.w3.org/2006/vcard/ns#" xmlns:wdrs="http://www.w3.org/2007/05/powder-s#">
  <rdf:Description rdf:about="https://doi.org/10.14278/rodare.1851">
    <rdf:type rdf:resource="http://www.w3.org/ns/dcat#Dataset"/>
    <dct:type rdf:resource="http://purl.org/dc/dcmitype/Dataset"/>
    <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.14278/rodare.1851</dct:identifier>
    <foaf:page rdf:resource="https://doi.org/10.14278/rodare.1851"/>
    <dct:creator>
      <rdf:Description rdf:about="http://orcid.org/0000-0002-8311-0613">
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>Fiedler, Lenz</foaf:name>
        <foaf:givenName>Lenz</foaf:givenName>
        <foaf:familyName>Fiedler</foaf:familyName>
        <org:memberOf>
          <foaf:Organization>
            <foaf:name>HZDR / CASUS</foaf:name>
          </foaf:Organization>
        </org:memberOf>
      </rdf:Description>
    </dct:creator>
    <dct:creator>
      <rdf:Description rdf:about="http://orcid.org/0000-0003-1354-0578">
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>Schmerler, Steve</foaf:name>
        <foaf:givenName>Steve</foaf:givenName>
        <foaf:familyName>Schmerler</foaf:familyName>
        <org:memberOf>
          <foaf:Organization>
            <foaf:name>HZDR</foaf:name>
          </foaf:Organization>
        </org:memberOf>
      </rdf:Description>
    </dct:creator>
    <dct:creator>
      <rdf:Description>
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>Modine, Normand</foaf:name>
        <foaf:givenName>Normand</foaf:givenName>
        <foaf:familyName>Modine</foaf:familyName>
        <org:memberOf>
          <foaf:Organization>
            <foaf:name>Sandia National Laboratories</foaf:name>
          </foaf:Organization>
        </org:memberOf>
      </rdf:Description>
    </dct:creator>
    <dct:creator>
      <rdf:Description rdf:about="http://orcid.org/0000-0003-3612-0699">
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>Vogel, Dayton J.</foaf:name>
        <foaf:givenName>Dayton J.</foaf:givenName>
        <foaf:familyName>Vogel</foaf:familyName>
        <org:memberOf>
          <foaf:Organization>
            <foaf:name>Sandia National Laboratories</foaf:name>
          </foaf:Organization>
        </org:memberOf>
      </rdf:Description>
    </dct:creator>
    <dct:creator>
      <rdf:Description>
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>Popoola, Gabriel A.</foaf:name>
        <foaf:givenName>Gabriel A.</foaf:givenName>
        <foaf:familyName>Popoola</foaf:familyName>
        <org:memberOf>
          <foaf:Organization>
            <foaf:name>Elder Research, Inc.</foaf:name>
          </foaf:Organization>
        </org:memberOf>
      </rdf:Description>
    </dct:creator>
    <dct:creator>
      <rdf:Description rdf:about="http://orcid.org/0000-0002-0324-9114">
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>Thompson, Aidan</foaf:name>
        <foaf:givenName>Aidan</foaf:givenName>
        <foaf:familyName>Thompson</foaf:familyName>
        <org:memberOf>
          <foaf:Organization>
            <foaf:name>Sandia National Laboratories</foaf:name>
          </foaf:Organization>
        </org:memberOf>
      </rdf:Description>
    </dct:creator>
    <dct:creator>
      <rdf:Description rdf:about="http://orcid.org/0000-0002-5854-409X">
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>Rajamanickam, Sivasankaran</foaf:name>
        <foaf:givenName>Sivasankaran</foaf:givenName>
        <foaf:familyName>Rajamanickam</foaf:familyName>
        <org:memberOf>
          <foaf:Organization>
            <foaf:name>Sandia National Laboratories</foaf:name>
          </foaf:Organization>
        </org:memberOf>
      </rdf:Description>
    </dct:creator>
    <dct:creator>
      <rdf:Description rdf:about="http://orcid.org/0000-0001-9162-262X">
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>Cangi, Attila</foaf:name>
        <foaf:givenName>Attila</foaf:givenName>
        <foaf:familyName>Cangi</foaf:familyName>
        <org:memberOf>
          <foaf:Organization>
            <foaf:name>HZDR / CASUS</foaf:name>
          </foaf:Organization>
        </org:memberOf>
      </rdf:Description>
    </dct:creator>
    <dct:title>Scripts and Models for "Predicting electronic structures at any length scale with machine learning"</dct:title>
    <dct:publisher>
      <foaf:Agent>
        <foaf:name>Rodare</foaf:name>
      </foaf:Agent>
    </dct:publisher>
    <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#gYear">2022</dct:issued>
    <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#date">2022-09-30</dct:issued>
    <owl:sameAs rdf:resource="https://rodare.hzdr.de/record/1851"/>
    <adms:identifier>
      <adms:Identifier>
        <skos:notation rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://rodare.hzdr.de/record/1851</skos:notation>
      </adms:Identifier>
    </adms:identifier>
    <owl:sameAs rdf:resource="https://www.hzdr.de/publications/Publ-35305"/>
    <dct:isReferencedBy rdf:resource="https://www.hzdr.de/publications/Publ-39797"/>
    <dct:isReferencedBy rdf:resource="https://www.hzdr.de/publications/Publ-35418"/>
    <dct:isVersionOf rdf:resource="https://doi.org/10.14278/rodare.1850"/>
    <dct:isPartOf rdf:resource="https://rodare.hzdr.de/communities/rodare"/>
    <owl:versionInfo>1.0.0</owl:versionInfo>
    <dct:description>&lt;pre&gt;&lt;strong&gt;Scripts and Models for &amp;quot;Predicting the Electronic Structure of Matter on Ultra-Large Scales&amp;quot;&lt;/strong&gt; This data set contains scripts and models to reproduce the results of our manuscript &amp;quot;Physics-informed Machine Learning Models for Scalable Density Functional Theory Calculations&amp;quot;. The scripts are supposed to be used in conjunction with the ab-initio data sets also published alongside our research article. &lt;em&gt;Requirements&lt;/em&gt; &lt;em&gt; &lt;/em&gt;python&amp;gt;=3.7.x mala&amp;gt;=1.1.0 ase numpy &lt;em&gt;Contents&lt;/em&gt; | Folder name | Description | |------------------|--------------------------------------------------| | data_analysis/ | Run script for RDF calculations | | model_inference/ | Run script to run inference based on MALA models | | model_training/ | Run script to train MALA models | | trained_models/ | Trained models for beryllium and aluminium | &lt;/pre&gt;</dct:description>
    <dct:accessRights rdf:resource="http://publications.europa.eu/resource/authority/access-right/PUBLIC"/>
    <dct:accessRights>
      <dct:RightsStatement rdf:about="info:eu-repo/semantics/openAccess">
        <rdfs:label>Open Access</rdfs:label>
      </dct:RightsStatement>
    </dct:accessRights>
    <dcat:distribution>
      <dcat:Distribution>
        <dct:rights>
          <dct:RightsStatement rdf:about="https://creativecommons.org/licenses/by/4.0/legalcode">
            <rdfs:label>Creative Commons Attribution 4.0 International</rdfs:label>
          </dct:RightsStatement>
        </dct:rights>
        <dcat:accessURL rdf:resource="https://doi.org/10.14278/rodare.1851"/>
      </dcat:Distribution>
    </dcat:distribution>
  </rdf:Description>
</rdf:RDF>
994
526
views
downloads
All versions This version
Views 994994
Downloads 526526
Data volume 3.2 GB3.2 GB
Unique views 487487
Unique downloads 114114
More info on how stats are collected.
Publication date:
September 30, 2022
DOI:
10.14278/rodare.1851

RODARE DOI Badge

DOI 

10.14278/rodare.1851

Markdown 

[![DOI](https://rodare.hzdr.de/badge/DOI/10.14278/rodare.1851.svg)](https://doi.org/10.14278/rodare.1851)

reStructedText 

.. image:: https://rodare.hzdr.de/badge/DOI/10.14278/rodare.1851.svg
   :target: https://doi.org/10.14278/rodare.1851

HTML 

<a href="https://doi.org/10.14278/rodare.1851"><img src="https://rodare.hzdr.de/badge/DOI/10.14278/rodare.1851.svg" alt="DOI"></a>

Image URL 

https://rodare.hzdr.de/badge/DOI/10.14278/rodare.1851.svg

Target URL 

https://doi.org/10.14278/rodare.1851

Related identifiers:
Identical to:
https://www.hzdr.de/publications/Publ-35305
Referenced by:
https://www.hzdr.de/publications/Publ-39797, https://www.hzdr.de/publications/Publ-35418
Communities:
License (for files):
Creative Commons Attribution 4.0 International

Versions

Version 1.0.0 10.14278/rodare.1851 Sep 30, 2022
Cite all versions? You can cite all versions by using the DOI 10.14278/rodare.1850. This DOI represents all versions, and will always resolve to the latest one. Read more.

Share

Cite as

Export