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| null | null | null | -17,660.539 | null | 1.360457 | 3.104283 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:20:30 | 11681025090645185387269277354801907928559622472844441516016335952727612944291637900967423360067362569443224262179953930129674211441592171953809690056195707 | PO_1168102509064518538726927 | {"dihedrals": [194.02, 74.24, 37.36], "hash": "9460656495454807964966359272685096454371027580184177992801050527418068299904348163068088837304261081583620019463141356190125038270132049566273389290939015", "id": "MD_9460656495454807964966359"} | MD_9460656495454807964966359 | null | [
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| [
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]
| 2023-12-01T23:03:11 | 6125654161450624860827838825465638878768004028696528188948694974785856451386775900994926390480505506752559964497743563814776735059520634193795821157871118 | CO_6125654161450624860827838 | 3BPA_test_300K | [
"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 300K 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 | 1,669 | 1,669 | 45,063 | 0 | 1,669 | 0 | 1,669 | 0 | 1,669 | -17,660.421858 | 0.026915 | 0 | 2023-12-01T18:03:29 | [
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| null | []
| null | null | null | -17,660.457293 | null | 1.452006 | 3.782914 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:10:11 | 2463596528757557302162976143988283097723530095451379074502393026878788007543456298625656463508086250987478792139598398491804612178495229634788384282752827 | PO_2463596528757557302162976 | {"dihedrals": [101.47, 172.78, 317.7], "hash": "7479012926095020825821323590218891073725274788349594667239514549418996353347379737261661778463547562936311022522863015586796355953657828965761161461824710", "id": "MD_7479012926095020825821323"} | MD_7479012926095020825821323 | null | [
"test_300K_440"
]
| [
"DS_i4hwummq4c7j_0"
]
| 2023-12-01T23:03:11 | 2105484730920394475541537868393433689187316114290677047152271143067658770525379506247284853214608087578426082153037910635497166796521880860073417605775618 | CO_2105484730920394475541537 | 3BPA_test_300K | [
"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 300K 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 | 1,669 | 1,669 | 45,063 | 0 | 1,669 | 0 | 1,669 | 0 | 1,669 | -17,660.421858 | 0.026915 | 0 | 2023-12-01T18:03:29 | [
[
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| [
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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} | 10.60732/5737de70 | 858961823238077671629249081432826806390543202282938943667175074929273618501088355783510765591272880179637709954111929697548615310032839261296799325172367 | DS_i4hwummq4c7j_0 | 3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0 |
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