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Test set of decorrelated geometries sampled from 300 K xTB MD. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package.
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] | 2023-12-01T23:31:08 |
848460304817998433543092757094350001001967004978948794519083895101541707902032501477412277238972050721420510887418089445546892816314550526263716393830714
|
CO_8484603048179984335430927
|
BOTnet_ACAC_2022_test_300K_MD
|
[
"Ilyes Batatia",
"Simon Batzner",
"Dávid Péter Kovács",
"Albert Musaelian",
"Gregor N. C. Simm",
"Ralf Drautz",
"Christoph Ortner",
"Boris Kozinsky",
"Gábor Csányi"
] |
Test set of decorrelated geometries sampled from 300 K xTB MD. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package.
|
[
"C",
"H",
"O"
] | 3 | 650 | 650 | 9,750 | 0 | 650 | 0 | 650 | 0 | 650 | -9,391.398975 | 0.024379 | 0 | 2023-12-01T18:31:11 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.3333333333333333,
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] |
MIT
|
{'source-publication': 'https://doi.org/10.48550/arXiv.2205.06643', 'source-data': 'https://github.com/davkovacs/BOTNet-datasets', 'other': None}
|
10.60732/9ed20baf
|
12625723388242887239058881214303094553109590946391518397718822327207309851173754925115707827516941211154735584338497780825659642359344556003935160948631541
|
DS_gt0oa9fngod7_0
|
BOTnet_ACAC_2022_test_300K_MD__Batatia-Batzner-Kovács-Musaelian-Simm-Drautz-Ortner-Kozinsky-Csányi__DS_gt0oa9fngod7_0
|
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
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6,
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] |
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
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[
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[
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
ORCA 5.0
|
DFT-PBE-D3
| null |
[
[
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[
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[
-0.33138877,
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]
] | null |
[] | null | null | null | -9,391.393981 | null | 1.571609 | 2.964213 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:39:34 |
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|
PO_9719718988463607597071615
| null | null | null |
[
"test_300K_MD_236"
] |
[
"DS_gt0oa9fngod7_0"
] | 2023-12-01T23:31:08 |
13294987214222233964356119127771715732814661054775277677906342641208347824350014429316967733881749310519131816807876038343031631641794333349604579056470089
|
CO_1329498721422223396435611
|
BOTnet_ACAC_2022_test_300K_MD
|
[
"Ilyes Batatia",
"Simon Batzner",
"Dávid Péter Kovács",
"Albert Musaelian",
"Gregor N. C. Simm",
"Ralf Drautz",
"Christoph Ortner",
"Boris Kozinsky",
"Gábor Csányi"
] |
Test set of decorrelated geometries sampled from 300 K xTB MD. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package.
|
[
"C",
"H",
"O"
] | 3 | 650 | 650 | 9,750 | 0 | 650 | 0 | 650 | 0 | 650 | -9,391.398975 | 0.024379 | 0 | 2023-12-01T18:31:11 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
MIT
|
{'source-publication': 'https://doi.org/10.48550/arXiv.2205.06643', 'source-data': 'https://github.com/davkovacs/BOTNet-datasets', 'other': None}
|
10.60732/9ed20baf
|
12625723388242887239058881214303094553109590946391518397718822327207309851173754925115707827516941211154735584338497780825659642359344556003935160948631541
|
DS_gt0oa9fngod7_0
|
BOTnet_ACAC_2022_test_300K_MD__Batatia-Batzner-Kovács-Musaelian-Simm-Drautz-Ortner-Kozinsky-Csányi__DS_gt0oa9fngod7_0
|
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