Dataset Open Access

Data publication: Accelerated free energy estimation in ab initio path integral Monte Carlo simulations

Svensson, Pontus; Kalkavouras, Fotios; Hernandez Acosta, Uwe; Moldabekov, Zhandos; Tolias, Panagiotis; Vorberger, Jan; Dornheim, Tobias


JSON Export

{
  "links": {
    "badge": "https://rodare.hzdr.de/badge/doi/10.14278/rodare.4598.svg", 
    "doi": "https://doi.org/10.14278/rodare.4598", 
    "conceptbadge": "https://rodare.hzdr.de/badge/doi/10.14278/rodare.4597.svg", 
    "conceptdoi": "https://doi.org/10.14278/rodare.4597", 
    "bucket": "https://rodare.hzdr.de/api/files/a148855c-efc6-4b2d-94c7-3411540625bd", 
    "html": "https://rodare.hzdr.de/record/4598", 
    "latest": "https://rodare.hzdr.de/api/records/4598", 
    "latest_html": "https://rodare.hzdr.de/record/4598"
  }, 
  "updated": "2026-04-10T09:50:43.201939+00:00", 
  "revision": 4, 
  "id": 4598, 
  "conceptrecid": "4597", 
  "files": [
    {
      "checksum": "md5:794e55c1789a4f3ee0ccb7f985f7ae0d", 
      "bucket": "a148855c-efc6-4b2d-94c7-3411540625bd", 
      "links": {
        "self": "https://rodare.hzdr.de/api/files/a148855c-efc6-4b2d-94c7-3411540625bd/Fig2.txt"
      }, 
      "key": "Fig2.txt", 
      "type": "txt", 
      "size": 6555
    }, 
    {
      "checksum": "md5:08f6acfa93a9f4651aba98bd52b10a54", 
      "bucket": "a148855c-efc6-4b2d-94c7-3411540625bd", 
      "links": {
        "self": "https://rodare.hzdr.de/api/files/a148855c-efc6-4b2d-94c7-3411540625bd/Fig3.txt"
      }, 
      "key": "Fig3.txt", 
      "type": "txt", 
      "size": 4433
    }, 
    {
      "checksum": "md5:09e97887542862ad26b046a1f24fc3d0", 
      "bucket": "a148855c-efc6-4b2d-94c7-3411540625bd", 
      "links": {
        "self": "https://rodare.hzdr.de/api/files/a148855c-efc6-4b2d-94c7-3411540625bd/Fig4.txt"
      }, 
      "key": "Fig4.txt", 
      "type": "txt", 
      "size": 5388
    }, 
    {
      "checksum": "md5:ca7ad9b527f800b968d848aaca395ea2", 
      "bucket": "a148855c-efc6-4b2d-94c7-3411540625bd", 
      "links": {
        "self": "https://rodare.hzdr.de/api/files/a148855c-efc6-4b2d-94c7-3411540625bd/FigS1.txt"
      }, 
      "key": "FigS1.txt", 
      "type": "txt", 
      "size": 2397
    }, 
    {
      "checksum": "md5:dfebdd55571ce54b453766314250b2fd", 
      "bucket": "a148855c-efc6-4b2d-94c7-3411540625bd", 
      "links": {
        "self": "https://rodare.hzdr.de/api/files/a148855c-efc6-4b2d-94c7-3411540625bd/FigS2.txt"
      }, 
      "key": "FigS2.txt", 
      "type": "txt", 
      "size": 20634
    }, 
    {
      "checksum": "md5:6812aae1f1c8d81a35f838c521139f8a", 
      "bucket": "a148855c-efc6-4b2d-94c7-3411540625bd", 
      "links": {
        "self": "https://rodare.hzdr.de/api/files/a148855c-efc6-4b2d-94c7-3411540625bd/FigS3.txt"
      }, 
      "key": "FigS3.txt", 
      "type": "txt", 
      "size": 12615
    }, 
    {
      "checksum": "md5:ff2db47c070cb7885fb8084101067ad3", 
      "bucket": "a148855c-efc6-4b2d-94c7-3411540625bd", 
      "links": {
        "self": "https://rodare.hzdr.de/api/files/a148855c-efc6-4b2d-94c7-3411540625bd/FigS4.txt"
      }, 
      "key": "FigS4.txt", 
      "type": "txt", 
      "size": 15796
    }, 
    {
      "checksum": "md5:778c24c0d714e368c45d98cd5d5f260d", 
      "bucket": "a148855c-efc6-4b2d-94c7-3411540625bd", 
      "links": {
        "self": "https://rodare.hzdr.de/api/files/a148855c-efc6-4b2d-94c7-3411540625bd/README"
      }, 
      "key": "README", 
      "type": "", 
      "size": 391
    }
  ], 
  "conceptdoi": "10.14278/rodare.4597", 
  "owners": [
    1091
  ], 
  "stats": {
    "volume": 290580.0, 
    "unique_downloads": 34.0, 
    "version_unique_downloads": 34.0, 
    "unique_views": 36.0, 
    "downloads": 36.0, 
    "version_unique_views": 36.0, 
    "version_views": 42.0, 
    "version_downloads": 36.0, 
    "version_volume": 290580.0, 
    "views": 42.0
  }, 
  "doi": "10.14278/rodare.4598", 
  "created": "2026-04-09T15:11:09.798458+00:00", 
  "metadata": {
    "communities": [
      {
        "id": "rodare"
      }
    ], 
    "relations": {
      "version": [
        {
          "index": 0, 
          "is_last": true, 
          "parent": {
            "pid_type": "recid", 
            "pid_value": "4597"
          }, 
          "count": 1, 
          "last_child": {
            "pid_type": "recid", 
            "pid_value": "4598"
          }
        }
      ]
    }, 
    "keywords": [
      "Free energy", 
      "PIMC", 
      "Warm dense matter", 
      "Uniform electron gas"
    ], 
    "title": "Data publication: Accelerated free energy estimation in ab initio path integral Monte Carlo simulations", 
    "pub_id": "43236", 
    "publication_date": "2026-04-09", 
    "related_identifiers": [
      {
        "identifier": "10.1021/acs.jpclett.5c02193", 
        "relation": "isReferencedBy", 
        "scheme": "doi"
      }, 
      {
        "identifier": "https://www.hzdr.de/publications/Publ-43236", 
        "relation": "isIdenticalTo", 
        "scheme": "url"
      }, 
      {
        "identifier": "https://www.hzdr.de/publications/Publ-41635", 
        "relation": "isReferencedBy", 
        "scheme": "url"
      }, 
      {
        "identifier": "10.14278/rodare.4597", 
        "relation": "isVersionOf", 
        "scheme": "doi"
      }
    ], 
    "description": "<p>This repository contains the PIMC data for the publication &quot;Accelerated free energy estimation in ab initio path integral Monte Carlo simulations&quot;.</p>", 
    "resource_type": {
      "type": "dataset", 
      "title": "Dataset"
    }, 
    "access_right": "open", 
    "creators": [
      {
        "name": "Svensson, Pontus", 
        "affiliation": "HZDR", 
        "orcid": "0000-0002-7013-208X"
      }, 
      {
        "name": "Kalkavouras, Fotios", 
        "affiliation": "KTH Stockholm"
      }, 
      {
        "name": "Hernandez Acosta, Uwe", 
        "affiliation": "HZDR", 
        "orcid": "0000-0002-6182-1481"
      }, 
      {
        "name": "Moldabekov, Zhandos", 
        "affiliation": "HZDR", 
        "orcid": "0000-0002-9725-9208"
      }, 
      {
        "name": "Tolias, Panagiotis", 
        "affiliation": "KTH Stockholm", 
        "orcid": "0000-0001-9632-8104"
      }, 
      {
        "name": "Vorberger, Jan", 
        "affiliation": "HZDR", 
        "orcid": "0000-0001-5926-9192"
      }, 
      {
        "name": "Dornheim, Tobias", 
        "affiliation": "HZDR", 
        "orcid": "0000-0001-7293-6615"
      }
    ], 
    "access_right_category": "success", 
    "doc_id": "1", 
    "license": {
      "id": "CC-BY-4.0"
    }, 
    "doi": "10.14278/rodare.4598", 
    "language": "eng"
  }
}
42
36
views
downloads
All versions This version
Views 4242
Downloads 3636
Data volume 290.6 kB290.6 kB
Unique views 3636
Unique downloads 3434

Share

Cite as