A dataset for beta-glycine with Wannier centers

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{
  "metadata": {
    "is_last": true, 
    "version": 1, 
    "title": "A dataset for beta-glycine with Wannier centers", 
    "keywords": [
      "machine learning", 
      "density-functional theory", 
      "beta-glycine", 
      "wannier-centers"
    ], 
    "description": "The beta-glycine dataset is created with the purpose of validating the electron machine learning potential (eMLP) on crystalline beta glycine. It contains 25,676 configurations with normal mode perturbations for the nuclei and unit cell and electric field perturbations. Energies, forces and Wannier centers are computed using density functional theory (DFT) with the PBE functional and a Plane-Wave basis set in the ab-initio quantum chemistry code QuantumESPRESSO.", 
    "license": "Creative Commons Attribution Share Alike 4.0 International", 
    "references": [
      {
        "url": "https://pubs.acs.org/doi/10.1021/acs.jctc.1c00978", 
        "type": "Journal reference", 
        "citation": "M. Cools-Ceuppens, J. Dambre, T. Verstraelen, J. Chem. Theory Comput. 18 (3), 1672\u20131691 (2022)", 
        "comment": "Paper in which the dataset is described", 
        "doi": "https://doi.org/10.1021/acs.jctc.1c00978"
      }
    ], 
    "doi": "10.24435/materialscloud:jn-44", 
    "conceptrecid": "1027", 
    "publication_date": "Sep 27, 2021, 11:46:21", 
    "edited_by": 530, 
    "_oai": {
      "id": "oai:materialscloud.org:1028"
    }, 
    "contributors": [
      {
        "affiliations": [
          "Ghent University, Center for Molecular Modeling, Technologiepark-Zwijnaarde 46, Gent, B-9052, Belgium"
        ], 
        "email": "maarten.coolsceuppens@ugent.be", 
        "familyname": "Cools-Ceuppens", 
        "givennames": "Maarten"
      }, 
      {
        "affiliations": [
          "Ghent University - imec, IDLab, Electronics and Information Systems Department, Technologiepark-Zwijnaarde 126, Gent, B-9052, Belgium"
        ], 
        "familyname": "Dambre", 
        "givennames": "Joni"
      }, 
      {
        "affiliations": [
          "Ghent University, Center for Molecular Modeling, Technologiepark-Zwijnaarde 46, Gent, B-9052, Belgium"
        ], 
        "email": "toon.verstraelen@ugent.be", 
        "familyname": "Verstraelen", 
        "givennames": "Toon"
      }
    ], 
    "owner": 530, 
    "license_addendum": null, 
    "mcid": "2021.155", 
    "_files": [
      {
        "size": 51477210, 
        "checksum": "md5:b71055493a168135aea37e89a17e1b04", 
        "description": "An archive containing 25,676 perturbed samples of beta-glycine. Read the README file for more information.", 
        "key": "beta_glycine_dataset.tar.gz"
      }, 
      {
        "size": 4963, 
        "checksum": "md5:3b9eb088765d9c81b5b6fdd80d8c2568", 
        "description": "The extended xyz file of the optimized geometry and electron pairs of beta-glycine.", 
        "key": "optimized_geometry.xyz"
      }, 
      {
        "size": 3522, 
        "checksum": "md5:f125ad4fbb8d108eb04faf7cbdb82612", 
        "description": "Detailed description of the dataset and all the files.", 
        "key": "README.txt"
      }
    ], 
    "id": "1028", 
    "status": "published"
  }, 
  "revision": 15, 
  "updated": "2022-03-08T09:54:19.413069+00:00", 
  "created": "2021-09-17T12:12:20.465333+00:00", 
  "id": "1028"
}