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| Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
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| Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
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| Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
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| Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
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| 2023-12-01T23:03:55 | 3788475479479525880135655139032301952567631413234527278400895609371125306205050967536189201546503220855614074204495817186719217238819246617192037923722072 | CO_3788475479479525880135655 | 3BPA_test_1200K | [
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| Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
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| Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
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| Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
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| 2023-12-01T23:03:55 | 1833714240098040839124415544409404319819543347143190413031188737475473524199580070775203563136529159912054491751981866788940635149508411615595923275684412 | CO_1833714240098040839124415 | 3BPA_test_1200K | [
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| Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
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| Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
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| Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
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| Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
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| Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
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| Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
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| Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
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| Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
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| Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
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| 2023-12-01T23:03:55 | 12322125504046383620219125864256576296706688231877663138227402858306936465858193880277159853570812684329562942436678472523716296817662338723467298725070238 | CO_1232212550404638362021912 | 3BPA_test_1200K | [
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| Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
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| Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
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| Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
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| null | []
| null | null | null | -17,657.949206 | null | 2.199405 | 4.686843 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:33:20 | 12878294401278834331711240344108106706201439613429176246709777372354589160332134602074760796535329168430648872459906221869013059792775299088364024075971658 | PO_1287829440127883433171124 | {"dihedrals": [220.13, 215.5, 307.54], "hash": "11203020966988458977558180907513803542147803334774336613411622599022239028350872098741525217389486534456967961629463649083064858380177371530744211511727834", "id": "MD_1120302096698845897755818"} | MD_1120302096698845897755818 | null | [
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| [
"DS_xaasqmrdv28s_0"
]
| 2023-12-01T23:03:55 | 8301498858006744423747463014197029490515341681788551551694162684905264518139359305720957301877750988572067920747873780359764743563815636475651502018958430 | CO_8301498858006744423747463 | 3BPA_test_1200K | [
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"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,139 | 2,139 | 57,753 | 0 | 2,139 | 0 | 2,139 | 0 | 2,139 | -17,657.384151 | 0.43537 | 0 | 2023-12-01T18:04:16 | [
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| null | []
| null | null | null | -17,657.197502 | null | 3.030441 | 7.728639 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:30:06 | 943935239758817336939466216952480301610665216713375362142375369324983090927429263582056910314709304189725699986621069813057785615222732561539622634484372 | PO_9439352397588173369394662 | {"dihedrals": [107.83, 311.72, 85.58], "hash": "9829014499545613628171874151877736728381611981367065818653614661105351073463372711137948503209809197693208424499957390212777245755068416290773031679151349", "id": "MD_9829014499545613628171874"} | MD_9829014499545613628171874 | null | [
"test_1200K_1494"
]
| [
"DS_xaasqmrdv28s_0"
]
| 2023-12-01T23:03:55 | 3798262118096969142158776548988829067503108355587738558106329585804099731999808361604132890450745216371246447691426767292944205585302730319129918824329421 | CO_3798262118096969142158776 | 3BPA_test_1200K | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"C",
"H",
"N",
"O"
]
| 4 | 2,139 | 2,139 | 57,753 | 0 | 2,139 | 0 | 2,139 | 0 | 2,139 | -17,657.384151 | 0.43537 | 0 | 2023-12-01T18:04:16 | [
[
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/397ba16b | 7899875445740390853525518874950735106564511781852407552402574170731136271469827544313302924695625801383632045682941220070723492003297862187522002740424720 | DS_xaasqmrdv28s_0 | 3BPA_test_1200K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_xaasqmrdv28s_0 |
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