Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats

<!DOCTYPE html>     <html class="no-js" lang="en">  <head> <title>Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats - NASA/ADS</title>  <link rel="apple-touch-icon" sizes="180x180" href="//styles/favicon/apple-touch-icon.png" /> <link rel="icon" type="image/png" sizes="32x32" href="//styles/favicon/favicon-32x32.png" /> <link rel="icon" type="image/png" sizes="16x16" href="//styles/favicon/favicon-16x16.png" /> <link rel="manifest" href="//styles/favicon/site.webmanifest" /> <link rel="mask-icon" href="//styles/favicon/safari-pinned-tab.svg" color="#5bbad5" /> <meta name="apple-mobile-web-app-title" content="NASA ADS" /> <meta name="application-name" content="NASA ADS" /> <meta name="msapplication-TileColor" content="#ffc40d" /> <meta name="theme-color" content="#ffffff" />  <link rel="stylesheet" href="/styles/css/styles.css"> <meta name="robots" content="noarchive"> <link rel="canonical" href="http://ui.adsabs.harvard.edu/abs/2017npjCM...3...46G/abstract"/> <meta name="description" content="With big-data driven materials research, the new paradigm of materials science, sharing and wide accessibility of data are becoming crucial aspects. Obviously, a prerequisite for data exchange and big-data analytics is standardization, which means using consistent and unique conventions for, e.g., units, zero base lines, and file formats. There are two main strategies to achieve this goal. One accepts the heterogeneous nature of the community, which comprises scientists from physics, chemistry, bio-physics, and materials science, by complying with the diverse ecosystem of computer codes and thus develops "converters" for the input and output files of all important codes. These converters then translate the data of each code into a standardized, code-independent format. The other strategy is to provide standardized open libraries that code developers can adopt for shaping their inputs, outputs, and restart files, directly into the same code-independent format. In this perspective paper, we present both strategies and argue that they can and should be regarded as complementary, if not even synergetic. The represented appropriate format and conventions were agreed upon by two teams, the Electronic Structure Library (ESL) of the European Center for Atomic and Molecular Computations (CECAM) and the NOvel MAterials Discovery (NOMAD) Laboratory, a European Centre of Excellence (CoE). A key element of this work is the definition of hierarchical metadata describing state-of-the-art electronic-structure calculations.">  <meta property="og:type" content="article"> <meta property="og:title" content="Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats"> <meta property="og:site_name" content="NASA/ADS"> <meta property="og:description" content="With big-data driven materials research, the new paradigm of materials science, sharing and wide accessibility of data are becoming crucial aspects. Obviously, a prerequisite for data exchange and big-data analytics is standardization, which means using consistent and unique conventions for, e.g., units, zero base lines, and file formats. There are two main strategies to achieve this goal. One accepts the heterogeneous nature of the community, which comprises scientists from physics, chemistry, bio-physics, and materials science, by complying with the diverse ecosystem of computer codes and thus develops "converters" for the input and output files of all important codes. These converters then translate the data of each code into a standardized, code-independent format. The other strategy is to provide standardized open libraries that code developers can adopt for shaping their inputs, outputs, and restart files, directly into the same code-independent format. In this perspective paper, we present both strategies and argue that they can and should be regarded as complementary, if not even synergetic. The represented appropriate format and conventions were agreed upon by two teams, the Electronic Structure Library (ESL) of the European Center for Atomic and Molecular Computations (CECAM) and the NOvel MAterials Discovery (NOMAD) Laboratory, a European Centre of Excellence (CoE). A key element of this work is the definition of hierarchical metadata describing state-of-the-art electronic-structure calculations."> <meta property="og:url" content="https://ui.adsabs.harvard.edu/abs/2017npjCM...3...46G/abstract"> <meta property="og:image" content="https://ui.adsabs.harvard.edu/styles/img/transparent_logo.svg"> <meta property="article:published_time" content="12/2017"> <meta property="article:author" content="Ghiringhelli, Luca M."> <meta property="article:author" content="Carbogno, Christian"> <meta property="article:author" content="Levchenko, Sergey"> <meta property="article:author" content="Mohamed, Fawzi"> <meta property="article:author" content="Huhs, Georg"> <meta property="article:author" content="L眉ders, Martin"> <meta property="article:author" content="Oliveira, Micael"> <meta property="article:author" content="Scheffler, Matthias">  <meta name="citation_journal_title" content="npj Computational Mathematics"> <meta name="citation_authors" content="Ghiringhelli, Luca M.;Carbogno, Christian;Levchenko, Sergey;Mohamed, Fawzi;Huhs, Georg;L眉ders, Martin;Oliveira, Micael;Scheffler, Matthias"> <meta name="citation_title" content="Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats"> <meta name="citation_date" content="12/2017"> <meta name="citation_volume" content="3"> <meta name="citation_issue" content="1"> <meta name="citation_firstpage" content="46"> <meta name="citation_doi" content="10.1038/s41524-017-0048-5"> <meta name="citation_issn" content="2057-3960"> <meta name="citation_language" content="en"> <meta name="citation_abstract_html_url" content="https://ui.adsabs.harvard.edu/abs/2017npjCM...3...46G/abstract"> <meta name="citation_publication_date" content="12/2017"> <link title="schema(PRISM)" rel="schema.prism" href="http://prismstandard.org/namespaces/1.2/basic/" /> <meta name="prism.publicationDate" content="12/2017" /> <meta name="prism.publicationName" content="npjCM" /> <meta name="prism.issn" content="2057-3960" /> <meta name="prism.volume" content="3" /> <meta name="prism.startingPage" content="46" /> <link title="schema(DC)" rel="schema.dc" href="http://purl.org/dc/elements/1.1/" /> <meta name="dc.identifier" content="doi:10.1038/s41524-017-0048-5" /> <meta name="dc.date" content="12/2017" /> <meta name="dc.source" content="npjCM" /> <meta name="dc.title" content="Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats" /> <meta name="dc.creator" content="Ghiringhelli, Luca M."> <meta name="dc.creator" content="Carbogno, Christian"> <meta name="dc.creator" content="Levchenko, Sergey"> <meta name="dc.creator" content="Mohamed, Fawzi"> <meta name="dc.creator" content="Huhs, Georg"> <meta name="dc.creator" content="L眉ders, Martin"> <meta name="dc.creator" content="Oliveira, Micael"> <meta name="dc.creator" content="Scheffler, Matthias">  <meta name="twitter:card" content="summary_large_image"/> <meta name="twitter:description" content="With big-data driven materials research, the new paradigm of materials science, sharing and wide accessibility of data are becoming crucial aspects. Obviously, a prerequisite for data exchange and big-data analytics is standardization, which means using consistent and unique conventions for, e.g., units, zero base lines, and file formats. There are two main strategies to achieve this goal. One accepts the heterogeneous nature of the community, which comprises scientists from physics, chemistry, bio-physics, and materials science, by complying with the diverse ecosystem of computer codes and thus develops "converters" for the input and output files of all important codes. These converters then translate the data of each code into a standardized, code-independent format. The other strategy is to provide standardized open libraries that code developers can adopt for shaping their inputs, outputs, and restart files, directly into the same code-independent format. In this perspective paper, we present both strategies and argue that they can and should be regarded as complementary, if not even synergetic. The represented appropriate format and conventions were agreed upon by two teams, the Electronic Structure Library (ESL) of the European Center for Atomic and Molecular Computations (CECAM) and the NOvel MAterials Discovery (NOMAD) Laboratory, a European Centre of Excellence (CoE). 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<li class="author"><a href="/search/?q=author%3A%22Carbogno%2C+Christian%22">Carbogno, Christian</a> </li>; <li class="author"><a href="/search/?q=author%3A%22Levchenko%2C+Sergey%22">Levchenko, Sergey</a> </li>; <li class="author"><a href="/search/?q=author%3A%22Mohamed%2C+Fawzi%22">Mohamed, Fawzi</a> </li>; <li class="author"><a href="/search/?q=author%3A%22Huhs%2C+Georg%22">Huhs, Georg</a> </li>; <li class="author"><a href="/search/?q=author%3A%22L%C3%BCders%2C+Martin%22">L眉ders, Martin</a> </li>; <li class="author"><a href="/search/?q=author%3A%22Oliveira%2C+Micael%22">Oliveira, Micael</a> </li>; <li class="author"><a href="/search/?q=author%3A%22Scheffler%2C+Matthias%22">Scheffler, Matthias</a> </li> </ul> </div> <div class="s-abstract-text"> <h4 class="sr-only">Abstract</h4> <p> With big-data driven materials research, the new paradigm of materials science, sharing and wide accessibility of data are becoming crucial aspects. Obviously, a prerequisite for data exchange and big-data analytics is standardization, which means using consistent and unique conventions for, e.g., units, zero base lines, and file formats. There are two main strategies to achieve this goal. One accepts the heterogeneous nature of the community, which comprises scientists from physics, chemistry, bio-physics, and materials science, by complying with the diverse ecosystem of computer codes and thus develops "converters" for the input and output files of all important codes. These converters then translate the data of each code into a standardized, code-independent format. The other strategy is to provide standardized open libraries that code developers can adopt for shaping their inputs, outputs, and restart files, directly into the same code-independent format. In this perspective paper, we present both strategies and argue that they can and should be regarded as complementary, if not even synergetic. The represented appropriate format and conventions were agreed upon by two teams, the Electronic Structure Library (ESL) of the European Center for Atomic and Molecular Computations (CECAM) and the NOvel MAterials Discovery (NOMAD) Laboratory, a European Centre of Excellence (CoE). A key element of this work is the definition of hierarchical metadata describing state-of-the-art electronic-structure calculations. </p> </div> <br> <dl class="s-abstract-dl-horizontal"> <dt>Publication:</dt> <dd> <div id="article-publication">npj Computational Mathematics</div> </dd> <dt>Pub Date:</dt> <dd>December 2017</dd> <dt>DOI:</dt> <dd> <span> <a href="/link_gateway/2017npjCM...3...46G/doi:10.1038/s41524-017-0048-5" target="_blank" rel="noopener">10.1038/s41524-017-0048-5</a> <i class="fa fa-external-link"></i> </span> </dd> <dt>Bibcode:</dt> <dd> <a href="/abs/2017npjCM...3...46G/abstract"> 2017npjCM...3...46G </a> <i class="icon-help" title="The bibcode is assigned by the ADS as a unique identifier for the paper."></i> </dd> </dl> </article> </div> <div data-widget="ShowCitations"></div> <div data-widget="ShowReferences"></div> <div data-widget="ShowCoreads"></div> <div data-widget="ShowSimilar"></div> <div data-widget="ShowTableofcontents"></div> <div data-widget="ShowGraphics"></div> <div data-widget="ShowExportcitation" data-origin="abstract"></div> <div data-widget="ShowMetrics" data-allow-redirect="false"></div> <div data-widget="MetaTagsWidget"></div> </div> </div> </div> <div class="s-right-col-container col-xs-12 col-sm-12 col-md-3 col-lg-2 s-right-column" id="right-col-container" > <div data-widget="ShowResources"> <div data-reactroot="" class="s-right-col-widget-container" style="padding: 10px" > <div> <div class="resources__container"> <div class="resources__full__list"> <div class="resources__header__row"> <i class="fa fa-file-text-o" aria-hidden="true"> </i> <div class="resources__header__title">full text sources</div> </div> <div class="resources__content"> <div class="resources__content__title">Publisher</div> <div class="resources__content__links"> <span> <div class="resources__content__link__separator">|</div> </span> <span> <a href="/link_gateway/2017npjCM...3...46G/PUB_HTML" rel="noopener" class="resources__content__link unlock" > <i class="fa fa-file-text" aria-hidden="true"> </i> </a> </span> </div> </div> </div> </div> <div data-widget="ShowAssociated"> </div> </div> </div> </div> <div data-widget="ShowGraphicsSidebar"> </div> </div> </div> </div> </div> </div> </div> <div id="footer-container"> <div data-widget="FooterWidget"> <div class="footer s-footer"> <footer> <div class="__footer_wrapper"> <div class="__footer_brand"> 漏 The SAO/NASA Astrophysics Data System <div class="__footer_brand_extra"> <p> <i class="fa fa-envelope"></i> adshelp[at]cfa.harvard.edu </p> <p> The ADS is operated by the Smithsonian Astrophysical Observatory under NASA Cooperative Agreement <em>NNX16AC86A</em> </p> </div> <div class="__footer_brand_logos"> <a href="http://www.nasa.gov" target="_blank" rel="noopener"> <img src="/styles/img/nasa.svg" alt="NASA logo" id="nasa-logo"> </a> <a href="http://www.si.edu" target="_blank" rel="noopener"> <img id="smithsonian-logo" src="/styles/img/smithsonian.svg" alt="Smithsonian logo"> </a> <a href="https://www.cfa.harvard.edu/" target="_blank" rel="noopener"> <img src="/styles/img/cfa.png" title="Harvard Center for Astrophysics logo" id="cfa-logo"> </a> </div> </div> <div class="__footer_list"> <div class="__footer_list_title"> Resources </div> <ul class="__footer_links"> <li> <a href="/about/" target="_blank" rel="noopener"> <i class="fa fa-question-circle"></i> About ADS </a> </li> <li> <a href="//ui.adsabs.harvard.edu/help/" target="_blank" rel="noopener"> <i class="fa fa-info-circle"></i> ADS Help </a> </li> <li> <a href="//ui.adsabs.harvard.edu/help/whats_new/" target="_blank" rel="noopener"> <i class="fa fa-bullhorn"></i> What's New </a> </li> <li> <a href="/about/careers/" target="_blank" rel="noopener"> <i class="fa fa-group"></i> Careers@ADS </a> </li> </ul> </div> <div class="__footer_list"> <div class="__footer_list_title"> Social </div> <ul class="__footer_links"> <li> <a href="//twitter.com/adsabs" target="_blank" rel="noopener"> <i class="fa fa-twitter"></i> @adsabs </a> </li> <li> <a href="//ui.adsabs.harvard.edu/blog/" target="_blank" rel="noopener"> <i class="fa fa-newspaper-o"></i> ADS Blog </a> </li> </ul> </div> <div class="__footer_list"> <div class="__footer_list_title"> Project </div> <ul class="__footer_links"> <li> <a href="/core/never">Switch to full ADS</a> </li> <li> <a href="https://adsisdownorjustme.herokuapp.com/" target="_blank" rel="noopener">Is ADS down? 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// Add class "autocomplete-active": x[currentFocus].classList.add("autocomplete-active"); } function removeActive(x) { // Remove the "active" class from all autocomplete items: for (var i = 0; i < x.length; i++) { x[i].classList.remove("autocomplete-active"); } } function closeAllLists(elmnt) { // Close all autocomplete lists in the document, except the one passed as an argument: var x = document.getElementsByClassName("autocomplete-items"); for (var i = 0; i < x.length; i++) { if (elmnt != x[i] && elmnt != searchBox) { x[i].parentNode.removeChild(x[i]); } } } // Any other clicks in the document: document.addEventListener("click", function (e) { closeAllLists(e.target); }); } var autoList = [ { value: 'author:""', label: 'Author', match: 'author:"' }, { value: 'author:"^"', label: 'First Author', match: 'first author' }, { value: 'author:"^"', label: 'First Author', match: 'author:"^' }, { value: 'bibcode:""', label: 'Bibcode', desc: 'e.g. bibcode:1989ApJ...342L..71R', match: 'bibcode:"' }, { value: 'bibstem:""', label: 'Publication', desc: 'e.g. bibstem:ApJ', match: 'bibstem:"' }, { value: 'bibstem:""', label: 'Publication', desc: 'e.g. bibstem:ApJ', match: 'publication (bibstem)' }, { value: 'arXiv:', label: 'arXiv ID', match: 'arxiv:' }, { value: 'doi:', label: 'DOI', match: 'doi:' }, { value: 'full:""', label: 'Full text search', desc: 'title, abstract, and body', match: 'full:' }, { value: 'full:""', label: 'Full text search', desc: 'title, abstract, and body', match: 'fulltext' }, { value: 'full:""', label: 'Full text search', desc: 'title, abstract, and body', match: 'text' }, { value: 'year:', label: 'Year', match: 'year' }, { value: 'year:1999-2005', label: 'Year Range', desc: 'e.g. 1999-2005', match: 'year range' }, { value: 'aff:""', label: 'Affiliation', match: 'aff:' }, { value: 'abs:""', label: 'Search abstract + title + keywords', match: 'abs:' }, { value: 'database:astronomy', label: 'Limit to papers in the astronomy database', match: 'database:astronomy' }, { value: 'database:physics', label: 'Limit to papers in the physics database', match: 'database:physics' }, { value: 'title:""', label: 'Title', match: 'title:"' }, { value: 'orcid:', label: 'ORCiD identifier', match: 'orcid:' }, { value: 'object:', label: 'SIMBAD object (e.g. object:LMC)', match: 'object:' }, { value: 'property:refereed', label: 'Limit to refereed', desc: '(property:refereed)', match: 'refereed' }, { value: 'property:refereed', label: 'Limit to refereed', desc: '(property:refereed)', match: 'property:refereed' }, { value: 'property:notrefereed', label: 'Limit to non-refereed', desc: '(property:notrefereed)', match: 'property:notrefereed' }, { value: 'property:notrefereed', label: 'Limit to non-refereed', desc: '(property:notrefereed)', match: 'notrefereed' }, { value: 'property:eprint', label: 'Limit to eprints', desc: '(property:eprint)', match: 'eprint' }, { value: 'property:eprint', label: 'Limit to eprints', desc: '(property:eprint)', match: 'property:eprint' }, { value: 'property:openaccess', label: 'Limit to open access', desc: '(property:openaccess)', match: 'property:openaccess' }, { value: 'property:openaccess', label: 'Limit to open access', desc: '(property:openaccess)', match: 'openaccess' }, { value: 'doctype:software', label: 'Limit to software', desc: '(doctype:software)', match: 'software' }, { value: 'doctype:software', label: 'Limit to software', desc: '(doctype:software)', match: 'doctype:software' }, { value: 'property:inproceedings', label: 'Limit to papers in conference proceedings', desc: '(property:inproceedings)', match: 'proceedings' }, { value: 'property:inproceedings', label: 'Limit to papers in conference proceedings', desc: '(property:inproceedings)', match: 'property:inproceedings' }, { value: 'citations()', label: 'Citations', desc: 'Get papers citing your search result set', match: 'citations(' }, { value: 'references()', label: 'References', desc: 'Get papers referenced by your search result set', match: 'references(' }, { value: 'trending()', label: 'Trending', desc: 'Get papers most read by users who recently read your search result set', match: 'trending(' }, { value: 'reviews()', label: 'Review Articles', desc: 'Get most relevant papers that cite your search result set', match: 'reviews(' }, { value: 'useful()', label: 'Useful', desc: 'Get papers most frequently cited by your search result set', match: 'useful(' }, { value: 'similar()', label: 'Similar', desc: 'Get papers that have similar full text to your search result set', match: 'similar(' }, ]; // initiate the autocomplete function on the "q" element, and pass along the operators array as possible autocomplete values: inputBox = document.getElementById("q") if (inputBox) { inputBox.focus() // autofucs inputBox.setSelectionRange(inputBox.value.length, inputBox.value.length); // bring cursor to the end autocomplete(inputBox, autoList); } </script> <script> (function() { // turn off no-js if we have javascript document.documentElement.className = document.documentElement.className.replace("no-js", "js"); function getCookie(cname) { var name = cname + "="; var decodedCookie = decodeURIComponent(document.cookie); var ca = decodedCookie.split(';'); for (var i = 0; i < ca.length; i++) { var c = ca[i]; while (c.charAt(0) == ' ') { c = c.substring(1); } if (c.indexOf(name) == 0) { return c.substring(name.length, c.length); } } return ""; } (function() { // looks for the cookie, and sets true if its 'always' const coreCookie = getCookie('core') === 'always'; // only load bumblebee if we detect the core cookie and we are on abstract page if (coreCookie || (!(/^\/abs\//.test(document.location.pathname)) && !coreCookie)) { return; 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Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats - NASA/ADS