October 8, 2017 Dataset Open Access

Ghahremanpour, Mohammad Mehdi; van Maaren, Paul; van der Spoel, David

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{
  "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": "https://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", 
      "encodingFormat": "gz", 
      "@type": "DataDownload"
    }
  ], 
  "identifier": "https://doi.org/10.5281/zenodo.1004711", 
  "@id": "https://doi.org/10.5281/zenodo.1004711", 
  "@type": "Dataset", 
  "name": "Alexandria Library"
}