Transferable Machine-Learning Model of the Electron Density


JSON Export

{
  "created": "2020-05-12T13:53:25.355543+00:00", 
  "metadata": {
    "references": [
      {
        "citation": "A. Grisafi, A. Fabrizio, B. Meyer, D. Wilkins, C. Corminboeuf, M. Ceriotti, ACS Cent. Sci. 5, 57-64 (2019)", 
        "url": "https://pubs.acs.org/doi/10.1021/acscentsci.8b00551", 
        "comment": "Paper in which the method is described", 
        "doi": "10.1021/acscentsci.8b00551", 
        "type": "Journal reference"
      }
    ], 
    "mcid": "2019.0076/v1", 
    "id": "254", 
    "is_last": true, 
    "title": "Transferable Machine-Learning Model of the Electron Density", 
    "publication_date": "Oct 28, 2019, 00:00:00", 
    "edited_by": 98, 
    "_oai": {
      "id": "oai:materialscloud.org:254"
    }, 
    "version": 1, 
    "description": "The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework to machine-learn the valence charge density based on a small number of reference calculations. The model is highly transferable, meaning it can be trained on electronic-structure data of small molecules and used to predict the charge density of larger compounds with low, linear-scaling cost. Applications are shown for various hydrocarbon molecules of increasing complexity and flexibility, and demonstrate the accuracy of the model when predicting the density on octane and octatetraene after training exclusively on butane and butadiene. This transferable, data-driven model can be used to interpret experiments, accelerate electronic structure calculations, and compute electrostatic interactions in molecules and condensed-phase systems.", 
    "status": "published", 
    "license_addendum": "", 
    "keywords": [
      "MARVEL/DD1", 
      "machine learning", 
      "electron density"
    ], 
    "license": "Creative Commons Attribution 4.0 International", 
    "owner": 23, 
    "contributors": [
      {
        "affiliations": [
          "Laboratory of Computational Science and Modeling, IMX, E\u0301cole Polytechnique Fe\u0301de\u0301rale de Lausanne, 1015 Lausanne, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
        ], 
        "familyname": "Grisafi", 
        "givennames": "Andrea"
      }, 
      {
        "affiliations": [
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland", 
          "Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Fabrizio", 
        "givennames": "Alberto"
      }, 
      {
        "affiliations": [
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland", 
          "Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Meyer", 
        "givennames": "Benjamin"
      }, 
      {
        "affiliations": [
          "Laboratory of Computational Science and Modeling, IMX, E\u0301cole Polytechnique Fe\u0301de\u0301rale de Lausanne, 1015 Lausanne, Switzerland"
        ], 
        "familyname": "Wilkins", 
        "givennames": "David"
      }, 
      {
        "affiliations": [
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland", 
          "Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Corminboeuf", 
        "givennames": "Clemence"
      }, 
      {
        "affiliations": [
          "Laboratory of Computational Science and Modeling, IMX, E\u0301cole Polytechnique Fe\u0301de\u0301rale de Lausanne, 1015 Lausanne, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
        ], 
        "familyname": "Ceriotti", 
        "email": "michele.ceriotti@epfl.ch", 
        "givennames": "Michele"
      }
    ], 
    "conceptrecid": "253", 
    "doi": "10.24435/materialscloud:2019.0076/v1", 
    "_files": [
      {
        "size": 728444, 
        "key": "coords_ethene_1000.xyz", 
        "description": "Coordinates of 1000 ethene molecules in .xyz format.", 
        "checksum": "md5:812de0655ecb63efe5ed2c46bf0626da"
      }, 
      {
        "size": 369217, 
        "key": "coords_ethane_1000.xyz", 
        "description": "Coordinates of 1000 ethane molecules in .xyz format.", 
        "checksum": "md5:d46091fec866ac5773c22820e05bb1f8"
      }, 
      {
        "size": 718000, 
        "key": "coords_butadiene_1000.xyz", 
        "description": "Coordinates of 1000 butadiene molecules in .xyz format.", 
        "checksum": "md5:50376f1eda5a01e88781ca9095310895"
      }, 
      {
        "size": 934000, 
        "key": "coords_butane_1000.xyz", 
        "description": "Coordinates of 1000 butane molecules in .xyz format.", 
        "checksum": "md5:8bc7d8f90af420b79c629e35c440960e"
      }, 
      {
        "size": 118600, 
        "key": "coords_octatetraene_100.xyz", 
        "description": "Coordinates of 100 octatetraene molecules in .xyz format.", 
        "checksum": "md5:04dcf208d2dd3f31b1156378216daad6"
      }, 
      {
        "size": 199200, 
        "key": "coords_octane_100.xyz", 
        "description": "Coordinates of 100 octane molecules in .xyz format.", 
        "checksum": "md5:75f593da7c24649be491839640c39c77"
      }, 
      {
        "size": 10254737502, 
        "key": "ethene_new_6AA.tar.gz", 
        "description": "Pseudo-valence electron densities of the ethene dataset.", 
        "checksum": "md5:c858fb815155e96e8a7a9e1d4d4e66aa"
      }, 
      {
        "size": 24193496432, 
        "key": "butane_new_6AA.tar.gz", 
        "description": "Pseudo-valence electron densities of the butane dataset.", 
        "checksum": "md5:2b479164c6fddba2bb509255c09ba851"
      }, 
      {
        "size": 13684164938, 
        "key": "ethane_new_6AA.tar.gz", 
        "description": "Pseudo-valence electron densities of the ethane dataset.", 
        "checksum": "md5:e4e4ba5768dbf56e3dff8bd950fc5901"
      }, 
      {
        "size": 17225482685, 
        "key": "butadiene_new_6AA.tar.gz", 
        "description": "Pseudo-valence electron densities of the butadiene dataset.", 
        "checksum": "md5:7d4fff70be4d92bbdb9d8518d2da1fd8"
      }, 
      {
        "size": 3117492979, 
        "key": "octatetraene_new_6AA.tar.gz", 
        "description": "Pseudo-valence electron densities of the octatetraene dataset.", 
        "checksum": "md5:4c171fc59c02aa4e7066d2f06a112e6c"
      }, 
      {
        "size": 4521924319, 
        "key": "octane_6AA_new.tar.gz", 
        "description": "Pseudo-valence electron densities of the octane dataset.", 
        "checksum": "md5:ac8a4a0460202cdf655aac6200b5d4af"
      }, 
      {
        "size": 888, 
        "key": "README.txt", 
        "description": "README file for data content and format.", 
        "checksum": "md5:24b17a3a22abc378ee6620c289b32288"
      }
    ]
  }, 
  "id": "254", 
  "updated": "2019-10-28T00:00:00+00:00", 
  "revision": 1
}