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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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| 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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| 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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| 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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| 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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| 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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| 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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| 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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| 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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| 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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| 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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| 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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| 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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| 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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| 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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| 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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| 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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| 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 | 11522084732661647193183120396454482420690787261239543560941047038462820231448456877071897108629844523893830259359323608012036398636378301547763972434210776 | CO_1152208473266164719318312 | BOTnet_ACAC_2022_test_300K_MD | [
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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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| 3 | 650 | 650 | 9,750 | 0 | 650 | 0 | 650 | 0 | 650 | -9,391.398975 | 0.024379 | 0 | 2023-12-01T18:31:11 | [
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| null | []
| null | null | null | -9,391.688315 | null | 1.096962 | 1.911433 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:58:58 | 6236292340934298458977668448106315382976114674537132987156564847835499888344081304677595144300213188325444225778470306421250980787402214245984248966998544 | PO_6236292340934298458977668 | null | null | null | [
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| [
"DS_gt0oa9fngod7_0"
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| 2023-12-01T23:31:08 | 12192474077153136762002415970095074192404118137595590211566731008026760883078239486625331345182462375664259797774794753798358455991626095953925986045079871 | CO_1219247407715313676200241 | BOTnet_ACAC_2022_test_300K_MD | [
"Ilyes Batatia",
"Simon Batzner",
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"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. | [
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| 3 | 650 | 650 | 9,750 | 0 | 650 | 0 | 650 | 0 | 650 | -9,391.398975 | 0.024379 | 0 | 2023-12-01T18:31:11 | [
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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 |
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| null | []
| null | null | null | -9,391.574981 | null | 1.192934 | 3.050184 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:24:50 | 6514679856277934743801610935072392697178400470434937494217778465561241067047833918585035833666715823196431733266954216516170770971309253377537908831936121 | PO_6514679856277934743801610 | null | null | null | [
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]
| [
"DS_gt0oa9fngod7_0"
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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. | [
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| 3 | 650 | 650 | 9,750 | 0 | 650 | 0 | 650 | 0 | 650 | -9,391.398975 | 0.024379 | 0 | 2023-12-01T18:31:11 | [
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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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| null | []
| null | null | null | -9,391.393981 | null | 1.571609 | 2.964213 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:39:34 | 9719718988463607597071615840442552541423386810090584848878599554166433668917033854285763704207670976895353978327514781538747571071268892927091399019959668 | 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",
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]
| 3 | 650 | 650 | 9,750 | 0 | 650 | 0 | 650 | 0 | 650 | -9,391.398975 | 0.024379 | 0 | 2023-12-01T18:31:11 | [
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| [
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| 2023 | [
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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 |
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