Dataset Open Access
Ghahremanpour, Mohammad Mehdi; van Maaren, Paul; van der Spoel, David
{ "description": "<p>The\u00a0Alexandria library is as an open access\u00a0quantum-chemical\u00a0database\u00a0<br>\nof molecular optimized geometries, frequencies, thermochemistry,\u00a0polarizability and molecular electric moments<br>\nfor\u00a0organic and inorganic molecules.\u00a0The name<br>\nAlexandria highlights that we aim to collect\u00a0all<br>\nknowledge in the world, old and new, on molecular properties, just<br>\nlike the legendary library of Alexandria, since availability of data rapidly declines with time.This library will\u00a0assist systematic development and training of empirical\u00a0<br>\nforce fields for a broad range of molecules.\u00a0</p>", "license": "http://creativecommons.org/licenses/by/4.0/legalcode", "creator": [ { "affiliation": "Uppsala Centre for Computational Chemistry, Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, Husargatan 3, Box 596, SE-75124 Uppsala, Sweden", "@type": "Person", "name": "Ghahremanpour, Mohammad Mehdi" }, { "affiliation": "Uppsala Centre for Computational Chemistry, Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, Husargatan 3, Box 596, SE-75124 Uppsala, Sweden", "@type": "Person", "name": "van Maaren, Paul" }, { "affiliation": "Uppsala Centre for Computational Chemistry, Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, Husargatan 3, Box 596, SE-75124 Uppsala, Sweden", "@type": "Person", "name": "van der Spoel, David" } ], "url": "https://zenodo.org/record/1004711", "datePublished": "2017-10-08", "keywords": [ "Computational Chemistry", "Quantum Mechanics", "Molecular Simulation", "Empirical Force Fields" ], "@context": "https://schema.org/", "distribution": [ { "contentUrl": "https://zenodo.org/api/files/36bbfb58-7756-41a7-b2f0-20c6d4b65613/AlexandriaLib.tar.gz", "@type": "DataDownload", "fileFormat": "gz" } ], "identifier": "https://doi.org/10.5281/zenodo.1004711", "@id": "https://doi.org/10.5281/zenodo.1004711", "@type": "Dataset", "name": "Alexandria Library" }
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