Dataset Open Access
<?xml version='1.0' encoding='utf-8'?> <resource xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://datacite.org/schema/kernel-4" xsi:schemaLocation="http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4.1/metadata.xsd"> <identifier identifierType="DOI">10.14278/rodare.2268</identifier> <creators> <creator> <creatorName>Fiedler, Lenz</creatorName> <givenName>Lenz</givenName> <familyName>Fiedler</familyName> <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-8311-0613</nameIdentifier> <affiliation>HZDR / CASUS</affiliation> </creator> <creator> <creatorName>Cangi, Attila</creatorName> <givenName>Attila</givenName> <familyName>Cangi</familyName> <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-9162-262X</nameIdentifier> <affiliation>HZDR / CASUS</affiliation> </creator> </creators> <titles> <title>LDOS/SNAP data for MALA: Beryllium at high temperatures</title> </titles> <publisher>Rodare</publisher> <publicationYear>2023</publicationYear> <dates> <date dateType="Issued">2023-04-20</date> </dates> <resourceType resourceTypeGeneral="Dataset"/> <alternateIdentifiers> <alternateIdentifier alternateIdentifierType="url">https://rodare.hzdr.de/record/2268</alternateIdentifier> </alternateIdentifiers> <relatedIdentifiers> <relatedIdentifier relatedIdentifierType="URL" relationType="IsIdenticalTo">https://www.hzdr.de/publications/Publ-36846</relatedIdentifier> <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.14278/rodare.2267</relatedIdentifier> <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://rodare.hzdr.de/communities/rodare</relatedIdentifier> </relatedIdentifiers> <version>v1.0.0</version> <rightsList> <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights> <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights> </rightsList> <descriptions> <description descriptionType="Abstract"><p># Authors:</p> <p>- Fiedler, Lenz (HZDR / CASUS)<br> - Cangi, Attila (HZDR / CASUS)</p> <p># Affiliations:</p> <p>HZDR - Helmholtz-Zentrum Dresden-Rossendorf<br> CASUS - Center for Advanced Systems Understanding</p> <p># Dataset description</p> <p>- System: Be256<br> - Temperature(s): 3750K, 7500K, 10000K<br> - Mass density(ies): 1.915 gcc<br> - Crystal Structure: bcc (material mp-20 in the materials project)<br> - Number of atomic snapshots: 50<br> &nbsp;&nbsp; - 30 (3750K)<br> &nbsp;&nbsp; - 10 (7500K)<br> &nbsp;&nbsp; - 10 (10000)<br> - Contents:<br> &nbsp;&nbsp; - ideal crystal structure: no<br> &nbsp;&nbsp; - MD trajectory: no<br> &nbsp;&nbsp; - Atomic positions: no<br> &nbsp;&nbsp; - DFT inputs: no<br> &nbsp;&nbsp; - DFT outputs (energies): yes<br> &nbsp;&nbsp; - SNAP vectors: no<br> &nbsp;&nbsp; - LDOS vectors: yes (partially, see below)<br> &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; - dimensions: 160x80x80x250<br> &nbsp;&nbsp;&nbsp;&nbsp;&nbsp; - note: LDOS parameters are the same for all sizes of the unit cell<br> &nbsp;&nbsp; - trained networks: no</p> <p># Data generation</p> <p>Ideal crystal structures were obtained using the Materials Project. (https://materialsproject.org/materials/mp-87/)<br> DFT-MD calculations were performed using the Vienna Ab initio Simulation Package (https://www.vasp.at/, VASP). DFT calculations were performed using QuantumESPRESSO.<br> For the VASP calculations, the standard VASP pseudopotentials were used. For Quantum Espresso, pslibrary was used (https://dalcorso.github.io/pslibrary/).<br> The LDOS was preprocessed using MALA.</p> <p># Dataset structure</p> <p>Each temperature folder contains the following folders:</p> <p>- ldos: holds the LDOS vectors (LDOS was not calculated for all snapshots!)<br> - dft_outputs: holds the outputs from the DFT calculations, i.e. energies in the form of a QE output file</p> <p>Please note that the numbering of the snapshots is contiguous per temperature/mass density/number of atoms, and only data used in publications has been uploaded at this point</p></description> </descriptions> </resource>
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