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{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
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MD_8281391655852507181021651
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[
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[
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CO_1107745135099527032552420
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MD22_AT_AT
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[
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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DS_eqt5dbhsmm68_0
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MD_8281391655852507181021651
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MD_8281391655852507181021651
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MD_8281391655852507181021651
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[
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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MD_8281391655852507181021651
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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MD_8281391655852507181021651
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MD22_AT_AT
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0
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[] | null | null | null | -50,080.780201 | null | 1.829818 | 3.819261 |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
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MD_8281391655852507181021651
| 2024-08-16T14:49:13 |
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PO_2529118785054151555045678
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[
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[
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CO_1111521605047214552705538
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MD22_AT_AT
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[
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] |
Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
[
"C",
"H",
"N",
"O"
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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10.60732/3e801453
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DS_eqt5dbhsmm68_0
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MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0
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[] | null | null | null | -50,081.84179 | null | 1.63837 | 4.930587 |
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MD_8281391655852507181021651
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[
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CO_1111888863538809950506771
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MD22_AT_AT
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[
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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10.60732/3e801453
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DS_eqt5dbhsmm68_0
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MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0
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C20H22N14O4
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MD_8281391655852507181021651
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MD_8281391655852507181021651
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[
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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[] | null | null | null | -50,081.206415 | null | 1.811766 | 4.795803 |
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MD_8281391655852507181021651
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PO_4826874435764202808181335
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[
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[
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CO_1117116100486369992586554
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MD22_AT_AT
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[
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"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] |
Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
[
"C",
"H",
"N",
"O"
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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10.60732/3e801453
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DS_eqt5dbhsmm68_0
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MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0
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[] | null | null | null | -50,081.502417 | null | 1.732929 | 4.542213 |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
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MD_8281391655852507181021651
| 2024-08-16T14:22:44 |
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PO_8282136654089640560932751
| null | null | null |
[
"md22_AT-AT_5522"
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[
"DS_eqt5dbhsmm68_0"
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CO_1117296772420058395711413
|
MD22_AT_AT
|
[
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"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] |
Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
[
"C",
"H",
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MD_8281391655852507181021651
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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MD_8281391655852507181021651
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MD_8281391655852507181021651
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[
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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[] | null | null | null | -50,081.585362 | null | 1.834052 | 4.849554 |
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MD_8281391655852507181021651
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PO_9443804878436197201677051
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[
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[
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CO_1122005579295125858600159
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MD22_AT_AT
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[
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"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
[
"C",
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"O"
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CC0-1.0
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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10.60732/3e801453
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DS_eqt5dbhsmm68_0
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MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0
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C20H22N14O4
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C10H11N7O2
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A11B10C7D2
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[] | null | null | null | -50,081.679599 | null | 1.72585 | 4.89356 |
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MD_8281391655852507181021651
| 2024-08-16T14:36:35 |
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PO_9266468545642134546996190
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"md22_AT-AT_13919"
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[
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[
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"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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DS_eqt5dbhsmm68_0
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[] | null | null | null | -50,080.391561 | null | 2.154263 | 6.030123 |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
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MD_8281391655852507181021651
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"Oliver T. Unke",
"Adil Kabylda",
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"Alexandre Tkatchenko",
"Klaus-Robert Müller"
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
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MD_8281391655852507181021651
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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MD_8281391655852507181021651
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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[] | null | null | null | -50,081.680798 | null | 1.591798 | 4.99509 |
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MD_8281391655852507181021651
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[
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MD22_AT_AT
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
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MD_8281391655852507181021651
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[
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CO_1126875260094411724643569
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MD22_AT_AT
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[
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"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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[] | null | null | null | -50,080.753019 | null | 1.900377 | 4.066558 |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
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MD_8281391655852507181021651
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PO_4595910761791808568749131
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[
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[
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CO_1126877112247383254301223
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MD22_AT_AT
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[
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"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
[
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"N",
"O"
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CC0-1.0
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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10.60732/3e801453
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DS_eqt5dbhsmm68_0
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MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0
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C20H22N14O4
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C10H11N7O2
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MD_8281391655852507181021651
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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MD_8281391655852507181021651
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[
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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[] | null | null | null | -50,081.236495 | null | 1.707023 | 4.607323 |
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MD_8281391655852507181021651
| 2024-08-16T15:16:45 |
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PO_4029411581497899762637565
| null | null | null |
[
"md22_AT-AT_8135"
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[
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CO_1131759199563605396049588
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MD22_AT_AT
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[
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"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] |
Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
[
"C",
"H",
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"O"
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CC0-1.0
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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10.60732/3e801453
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DS_eqt5dbhsmm68_0
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MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0
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C20H22N14O4
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[] | null | null | null | -50,081.401685 | null | 1.607939 | 4.414091 |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
MD_8281391655852507181021651
| 2024-08-16T15:16:57 |
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PO_8597887589258183816601572
| null | null | null |
[
"md22_AT-AT_13857"
] |
[
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:43 |
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CO_1133529233985149153362658
|
MD22_AT_AT
|
[
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] |
Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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10.60732/3e801453
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DS_eqt5dbhsmm68_0
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MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0
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C20H22N14O4
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[] | null | null | null | -50,081.269573 | null | 1.790117 | 5.140778 |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
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MD_8281391655852507181021651
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PO_3037061808846601110112097
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[
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[
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CO_1134025855802241372298027
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MD22_AT_AT
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[
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] |
Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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[
"C",
"H",
"N",
"O"
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DS_eqt5dbhsmm68_0
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MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0
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MD_8281391655852507181021651
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MD_8281391655852507181021651
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[
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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DS_eqt5dbhsmm68_0
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[] | null | null | null | -50,082.105414 | null | 1.518071 | 5.474376 |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
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MD_8281391655852507181021651
| 2024-08-16T15:19:00 |
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PO_6658671658424289133788422
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[
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[
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CO_1139337696049335199219961
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MD22_AT_AT
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[
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"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
[
"C",
"H",
"N",
"O"
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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10.60732/3e801453
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DS_eqt5dbhsmm68_0
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MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0
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C20H22N14O4
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C10H11N7O2
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[] | null | null | null | -50,081.706781 | null | 1.605322 | 3.978024 |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
MD_8281391655852507181021651
| 2024-08-16T15:31:31 |
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PO_8928282694415403409764765
| null | null | null |
[
"md22_AT-AT_18264"
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[
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 |
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CO_1139636734544766833042009
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MD22_AT_AT
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[
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] |
Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
[
"C",
"H",
"N",
"O"
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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10.60732/3e801453
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DS_eqt5dbhsmm68_0
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MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0
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C20H22N14O4
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C10H11N7O2
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[] | null | null | null | -50,081.450552 | null | 1.662292 | 3.584811 |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
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MD_8281391655852507181021651
| 2024-08-16T14:19:06 |
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PO_1130086712240952436869079
| null | null | null |
[
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[
"DS_eqt5dbhsmm68_0"
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CO_1140030368993906295586370
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MD22_AT_AT
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[
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"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] |
Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
[
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 |
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DS_eqt5dbhsmm68_0
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MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0
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MD_8281391655852507181021651
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[
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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MD_8281391655852507181021651
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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[] | null | null | null | -50,081.076602 | null | 1.765952 | 4.579317 |
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MD_8281391655852507181021651
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PO_4260999222836330268950434
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MD22_AT_AT
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"Adil Kabylda",
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"Klaus-Robert Müller"
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
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MD_8281391655852507181021651
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[
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MD22_AT_AT
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[
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"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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[] | null | null | null | -50,080.90032 | null | 1.844008 | 4.174377 |
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MD_8281391655852507181021651
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PO_9137504953256930877435801
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[
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CO_1141536915992913384595028
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MD22_AT_AT
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[
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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DS_eqt5dbhsmm68_0
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MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0
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C20H22N14O4
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MD_8281391655852507181021651
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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MD_8281391655852507181021651
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[
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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[] | null | null | null | -50,080.491694 | null | 2.043749 | 5.85522 |
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MD_8281391655852507181021651
| 2024-08-16T14:56:14 |
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PO_8553561539342992606953539
| null | null | null |
[
"md22_AT-AT_11454"
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[
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CO_1145801227135722945259374
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MD22_AT_AT
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[
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"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] |
Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
[
"C",
"H",
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"O"
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CC0-1.0
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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10.60732/3e801453
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DS_eqt5dbhsmm68_0
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MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0
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C20H22N14O4
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[] | null | null | null | -50,081.36401 | null | 1.597581 | 4.74387 |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
MD_8281391655852507181021651
| 2024-08-16T15:03:10 |
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PO_6942031068109556584076480
| null | null | null |
[
"md22_AT-AT_8684"
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[
"DS_eqt5dbhsmm68_0"
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CO_1146809484638132096085872
|
MD22_AT_AT
|
[
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"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] |
Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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MD_8281391655852507181021651
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MD22_AT_AT
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[
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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DS_eqt5dbhsmm68_0
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[] | null | null | null | -50,080.928901 | null | 1.841395 | 5.1213 |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
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MD_8281391655852507181021651
| 2024-08-16T14:13:08 |
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PO_1019357215465397525765045
| null | null | null |
[
"md22_AT-AT_19384"
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[
"DS_eqt5dbhsmm68_0"
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CO_1151511769585399372498404
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MD22_AT_AT
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[
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"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] |
Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
[
"C",
"H",
"N",
"O"
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CC0-1.0
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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10.60732/3e801453
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DS_eqt5dbhsmm68_0
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MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0
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C20H22N14O4
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C10H11N7O2
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[] | null | null | null | -50,081.319939 | null | 1.765156 | 4.66707 |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
MD_8281391655852507181021651
| 2024-08-16T14:59:47 |
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PO_1014226292997225215541586
| null | null | null |
[
"md22_AT-AT_15323"
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[
"DS_eqt5dbhsmm68_0"
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[
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] |
Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
[
"C",
"H",
"N",
"O"
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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10.60732/3e801453
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DS_eqt5dbhsmm68_0
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MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0
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C20H22N14O4
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[] | null | null | null | -50,080.922905 | null | 1.908693 | 5.756515 |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
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MD_8281391655852507181021651
| 2024-08-16T15:10:36 |
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PO_3903992572665844516124909
| null | null | null |
[
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[
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CO_1151885375061246999412514
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MD22_AT_AT
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[
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"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] |
Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
[
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 |
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DS_eqt5dbhsmm68_0
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MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0
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MD_8281391655852507181021651
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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MD_8281391655852507181021651
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[
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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DS_eqt5dbhsmm68_0
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[] | null | null | null | -50,081.218807 | null | 1.881131 | 4.127325 |
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MD_8281391655852507181021651
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[
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
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[
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CO_1156075331850143079447914
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MD22_AT_AT
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[
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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MD_8281391655852507181021651
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[
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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MD_8281391655852507181021651
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[] | null | null | null | -50,081.15485 | null | 1.846535 | 5.946769 |
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MD_8281391655852507181021651
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[
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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[] | null | null | null | -50,080.833465 | null | 1.909737 | 6.520637 |
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MD_8281391655852507181021651
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PO_1172702369510081633028854
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[
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[
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CO_1160917174154532005879589
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MD22_AT_AT
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[
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"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
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Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
[
"C",
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"N",
"O"
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CC0-1.0
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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10.60732/3e801453
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DS_eqt5dbhsmm68_0
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MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0
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C20H22N14O4
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C10H11N7O2
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[] | null | null | null | -50,080.290028 | null | 1.9213 | 6.797894 |
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MD_8281391655852507181021651
| 2024-08-16T15:26:25 |
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PO_4934067126433256389359921
| null | null | null |
[
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[
"DS_eqt5dbhsmm68_0"
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MD22_AT_AT
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[
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"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] |
Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
[
"C",
"H",
"N",
"O"
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{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
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10.60732/3e801453
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DS_eqt5dbhsmm68_0
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MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0
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[] | null | null | null | -50,081.372504 | null | 1.968336 | 5.459375 |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
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MD_8281391655852507181021651
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PO_1056978370158585000045078
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[
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[
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CO_1162101170679937278119303
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MD22_AT_AT
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[
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"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] |
Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
[
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 |
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DS_eqt5dbhsmm68_0
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FHI-aims
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DFT-PBE+MBE
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[] | null | null | null | -50,080.363979 | null | 2.058634 | 5.095616 |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
MD_8281391655852507181021651
| 2024-08-16T15:11:06 |
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|
PO_4392104066115977699397997
| null | null | null |
[
"md22_AT-AT_5752"
] |
[
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 |
11622272953091042703345288601309673883887795451412316778418261247608832386899927036539769363648315434144499768940342937428539360587596117679818275917208994
|
CO_1162227295309104270334528
|
MD22_AT_AT
|
[
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] |
Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
|
[
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 |
[
[
0,
0,
0
]
] |
[
0
] |
2023
|
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
CC0-1.0
|
{'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None}
|
10.60732/3e801453
|
10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460
|
DS_eqt5dbhsmm68_0
|
MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0
|
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