Dataset Open Access
Fiedler, Lenz; Schmerler, Steve; Modine, Normand; Vogel, Dayton J.; Popoola, Gabriel A.; Thompson, Aidan; Rajamanickam, Sivasankaran; Cangi, Attila
{ "@context": "https://schema.org/", "datePublished": "2022-09-30", "license": "https://creativecommons.org/licenses/by/4.0/legalcode", "distribution": [ { "contentUrl": "https://rodare.hzdr.de/api/files/a7d766b9-2422-4f12-8062-91d64d6f6b97/size_transfer_cleaned.zip", "@type": "DataDownload", "fileFormat": "zip" } ], "identifier": "https://doi.org/10.14278/rodare.1851", "version": "1.0.0", "description": "<pre><strong>Scripts and Models for "Predicting the Electronic Structure of Matter on Ultra-Large Scales"</strong>\n\nThis data set contains scripts and models to reproduce the results of our manuscript "Physics-informed Machine Learning \nModels for Scalable Density Functional Theory Calculations". The scripts are supposed to be used in conjunction\nwith the ab-initio data sets also published alongside our research article. \n\n<em>Requirements</em>\n<em>\n</em>python>=3.7.x\nmala>=1.1.0\nase\nnumpy\n\n<em>Contents</em>\n\n| Folder name | Description |\n|------------------|--------------------------------------------------|\n| data_analysis/ | Run script for RDF calculations |\n| model_inference/ | Run script to run inference based on MALA models |\n| model_training/ | Run script to train MALA models |\n| trained_models/ | Trained models for beryllium and aluminium |\n</pre>", "sameAs": [ "https://www.hzdr.de/publications/Publ-35305" ], "@id": "https://doi.org/10.14278/rodare.1851", "keywords": [], "url": "https://rodare.hzdr.de/record/1851", "@type": "Dataset", "creator": [ { "@id": "https://orcid.org/0000-0002-8311-0613", "name": "Fiedler, Lenz", "affiliation": "HZDR / CASUS", "@type": "Person" }, { "@id": "https://orcid.org/0000-0003-1354-0578", "name": "Schmerler, Steve", "affiliation": "HZDR", "@type": "Person" }, { "name": "Modine, Normand", "affiliation": "Sandia National Laboratories", "@type": "Person" }, { "@id": "https://orcid.org/0000-0003-3612-0699", "name": "Vogel, Dayton J.", "affiliation": "Sandia National Laboratories", "@type": "Person" }, { "name": "Popoola, Gabriel A.", "affiliation": "Elder Research, Inc.", "@type": "Person" }, { "@id": "https://orcid.org/0000-0002-0324-9114", "name": "Thompson, Aidan", "affiliation": "Sandia National Laboratories", "@type": "Person" }, { "@id": "https://orcid.org/0000-0002-5854-409X", "name": "Rajamanickam, Sivasankaran", "affiliation": "Sandia National Laboratories", "@type": "Person" }, { "@id": "https://orcid.org/0000-0001-9162-262X", "name": "Cangi, Attila", "affiliation": "HZDR / CASUS", "@type": "Person" } ], "name": "Scripts and Models for \"Predicting electronic structures at any length scale with machine learning\"" }
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