Dataset Open Access

Alexandria Library

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


JSON-LD (schema.org) Export

{
  "description": "<p>The Alexandria library is as an open access quantum-chemical database&nbsp;containing optimized molecular structures, frequencies, thermochemistry, polarizability and electrostatic moments for organic and inorganic molecules. The name Alexandria highlights that we aim to collect &quot;all&quot;&nbsp;knowledge in the world, old and new, on molecular properties, just like the legendary library of Alexandria, since availability of data rapidly declines with time. This library will assist systematic development and training of empirical force fields for a broad range of molecules.</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/1170597", 
  "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/b296cc92-b682-48a8-883c-9106fa7f7244/AlexandriaLib.tar.gz", 
      "@type": "DataDownload", 
      "fileFormat": "gz"
    }, 
    {
      "contentUrl": "https://zenodo.org/api/files/b296cc92-b682-48a8-883c-9106fa7f7244/AlexandriaLib-v1.1.tar.gz", 
      "@type": "DataDownload", 
      "fileFormat": "gz"
    }
  ], 
  "identifier": "https://doi.org/10.5281/zenodo.1170597", 
  "@id": "https://doi.org/10.5281/zenodo.1170597", 
  "@type": "Dataset", 
  "name": "Alexandria Library"
}
2,542
222
views
downloads
All versions This version
Views 2,5422,060
Downloads 22282
Data volume 656.3 GB256.7 GB
Unique views 2,4112,010
Unique downloads 16255

Share

Cite as