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int64 | dataset_energy_mean
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string | dataset_extended_id
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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793264802843952959401458352628126864874288055847142275449618790836870691203413225285613185334370217134634455952303870671536535301141524924220709536589788 | PO_7932648028439529594014583 | null | null | null | [
"water_1k_test_8937",
"water_90k_test_8937",
"water_10k_test_8937"
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| [
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| 2023-12-02T01:23:59 | 969988872318620448170209224505903480885448517191192168561138698352680328808740627988651647731363539951433951997980070984780067112901079680510311611688365 | CO_9699888723186204481702092 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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2025-04-17T01:13:01 | 10688592619044269617138295527027649037189928111682690679745247859612691961243408925104778996930436556058519829202571172516309797163306461779798665274638358 | PO_1068859261904426961713829 | null | null | null | [
"water_1k_test_3587",
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| [
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| 2023-12-02T01:23:53 | 10038850971836997813163202047762178900078457373500907844997806894564207824150829887256319250310227891431038692929975096870557632325563189495831350776653945 | CO_1003885097183699781316320 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T01:23:42 | 9732166366756734969778013347418034597666130673529454209055117341256644487428434415617360700768784712148326289512987781705568202473905814214231846912909415 | CO_9732166366756734969778013 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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"O",
"Li",
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]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| 3 | 5838088422393480480381865010807285527303109433379491574710859186766138966757608377484895626144292761705463195516341867671055644645865744430587543583294004 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.5342379443308304, 1.014783708259831, -0.19127277268682583], [1.2315344146619416, -1.0504332079241925, -0.060039339962845585], [-1.7006728382534304, -0.016983561515525235, 1.7619869803456298], [1.5187223878733, 0.15862185241269494, -0.05274864573739014], [-0.10023635199900088, -0.39176233666890425, 0.7679785191313985], [0.1841128994489283, 0.1378640897950263, -2.0910938695224566], [-0.15311488205816692, -0.5051220007181104, 0.2672844497869085], [-0.17213107076509981, 0.2518001155221131, 0.27801863964906254], [-0.29981797461635734, 0.20888646049612064, -0.9100020294425276], [-0.08166289398504456, 0.12662160263515307, -0.4103564013300654], [-0.39917073856096913, 0.0033579031175359447, -0.5379646252556317], [0.5066724948093104, 0.062368140874533615, 1.178213153909799]] | null | [] | null | null | null | -6,354.11956 | null | 2.448913 | 1.175579 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:01 | 1473303665501572101325828228434159376292480675172694899642910318732903205491350033214133791763031100178982947662739163914205593294994054211200922554980399 | PO_1473303665501572101325828 | null | null | null | [
"benzene_10k_test_8923"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:53 | 5515259761401377943558981629699610733646539442736544968905401735427610312165351229044497282880409859376014523735870325594040335834120354650649428575638965 | CO_5515259761401377943558981 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
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| 2023-12-02T05:05:28 | 11515759866005715787653400588328972416408994245118894025850441176206374971800174968526232955363821099267396934791423263166372957916932722972990536064265171 | CO_1151575986600571578765340 | Forces_are_not_enough | [
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| 2023-12-02T01:23:38 | 5019972426204730784668515415958755041128402167073637691558978269431676189036113941604068145021129310092990387886863779447090352206170484364629547499514333 | CO_5019972426204730784668515 | Forces_are_not_enough | [
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"Wujie Wang",
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"Sinan Keten",
"Rafael Gomez-Bombarelli",
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]
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| [
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| 2023-12-02T01:23:33 | 6266141306158983164422304768619477316839995315004306597873948082029069329600710977193650705977952479704232825173520845385504459373196747245711124103922309 | CO_6266141306158983164422304 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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5053306632685236308754134195767140975048297061734356229327233955230840992835575548193269471923523128989594824919864120589172298900523457217823384556660020 | PO_5053306632685236308754134 | null | null | null | [
"water_90k_train_16599"
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| [
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| 2023-12-02T01:23:51 | 9844788848372566053417237313990199141718089006470866643077813948589836409849204433032885994143150826073142128446142681323172263784614975187408445550192737 | CO_9844788848372566053417237 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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6246176423129715897139653981938790297140312475585787523531624426656160588084307792966669593819240555452224465036700417439214850272292745084736948656828594 | PO_6246176423129715897139653 | null | null | null | [
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| [
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| 2023-12-02T01:23:47 | 4969669042003933716774909935215163048064864943728452739934533158189481643544586230348323621549228215129375375113351041498272443305251367959120869028244575 | CO_4969669042003933716774909 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T01:23:54 | 8427194693913393644073297264193995982104392657269509792914853505381515349205252412690228541430195130567330078231942439408717268483825917149834075115782009 | CO_8427194693913393644073297 | Forces_are_not_enough | [
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"Wujie Wang",
"Tian Xie",
"Sinan Keten",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| [
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| 2023-12-02T01:23:52 | 11397654625790411256143927419845087589445139494375498058290674213788011988396255689682678421872203922037516336905888239065870039229070455082457235705510756 | CO_1139765462579041125614392 | Forces_are_not_enough | [
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"Wujie Wang",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| 2023-12-02T01:23:40 | 1123771826323229725363119403293475173368673339998796555393489774076785443774945997607783075062277149985356386083726310149024091246536814641358389111161123 | CO_1123771826323229725363119 | Forces_are_not_enough | [
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T01:23:39 | 5079879346937040480349919983354864927021027750334318949697351567407044467329515421330123143918466976315275376137450043335652980945501853303893002895684534 | CO_5079879346937040480349919 | Forces_are_not_enough | [
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"Wujie Wang",
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"Sinan Keten",
"Rafael Gomez-Bombarelli",
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]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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2351759394585975348471965671790098390995097578532319591302251580245266005306236133030711305347560826159843447989970665127052802381302083336760205320696640 | PO_2351759394585975348471965 | null | null | null | [
"water_90k_train_35"
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| [
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| 2023-12-02T01:23:26 | 2682220715439760567811026831154773947735266959342453853142966118949828336968921592678749358689193677427104973776028052298700645811395029936521522890845362 | CO_2682220715439760567811026 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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"H",
"N",
"O",
"Li",
"P",
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]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| [
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| 2023-12-02T01:23:43 | 7107557070389879280917159271224790194292364497564864556576462554184941699245591294956257329090438224556131382093489546375474481464267169645773338910316043 | CO_7107557070389879280917159 | Forces_are_not_enough | [
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"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| 2023-12-02T01:23:49 | 80852554329245533046248975288159315284191879107322324442234344936968229496458509224312129118466030686524354816229312237860352649103078163399053018251789 | CO_8085255432924553304624897 | Forces_are_not_enough | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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"Wujie Wang",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| [
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| 2023-12-02T01:23:50 | 6409818802829830450663843562416632040272769521247633089317554809525333856467406302537810004635264135113980528562742966851032805920491478541770622220035781 | CO_6409818802829830450663843 | Forces_are_not_enough | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T01:23:35 | 10967542921325202471520276366199476516749197164722609850980135089384493324195834788091082100766845452723150446003016267386775656791758607056062107946252 | CO_1096754292132520247152027 | Forces_are_not_enough | [
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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7784191597538738416709284139585167238750826093444071465077926691269812671579634571932863369384774915505581949490907199491995528439552235315431789931962513 | PO_7784191597538738416709284 | null | null | null | [
"water_1k_test_1096",
"water_90k_test_1096",
"water_10k_test_1096"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:49 | 4949348561489911412357370040491418950673284100036833186486015390034531129614188841381652100572964305696299671685367904214261919868045698147047741662050734 | CO_4949348561489911412357370 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| 2023-12-02T01:23:47 | 11082380257123745367839464243185227130140622278711451895256967527028809363969871104886776648414093845512363987335709548681028271037890335427232871618428797 | CO_1108238025712374536783946 | Forces_are_not_enough | [
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"Wujie Wang",
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"Sinan Keten",
"Rafael Gomez-Bombarelli",
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]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| [
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| 2023-12-02T01:23:42 | 5036342508410184640664009927052311299969064095611049477165213436009284309167929379461889449771389374998950553789628207157081749736133698791761423881502213 | CO_5036342508410184640664009 | Forces_are_not_enough | [
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"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| [
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| 2023-12-02T01:23:46 | 12152798410646284706774301434962022488900175283218559383623895653540022626847608654445904114579325386186499041031673407791312501004091169328667747207903746 | CO_1215279841064628470677430 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T01:23:44 | 7242556720348058097658553215271999116881521794394034077335562948402819785184755019083180387833197389119301462259430978285636520565029529847951736708231077 | CO_7242556720348058097658553 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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13316649253371967197480719810829330030382267479753866301545453012630724019990385368082532923259076498828128784159252680818922543279468413499030717607263037 | PO_1331664925337196719748071 | null | null | null | [
"water_90k_val_2098"
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| [
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| 2023-12-02T01:23:57 | 10061178085635167236463417664233912735164851798908772880736738811186368296414541471065139634175261800887735447877719963996775022628409563641582867096517624 | CO_1006117808563516723646341 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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2002491367664143837720492885258471001128885307153497320814676988331228664211701600381289781580377491150511072938653233951098985532603603606082082686315375 | PO_2002491367664143837720492 | null | null | null | [
"water_90k_train_7988"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:37 | 5361092938809239790557769127747965597277798157692557624933983909591312061206725631599252972631779677794542661554942737588828851305102419178950208322957815 | CO_5361092938809239790557769 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
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0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
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]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C6H6 | CH | AB | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.5,
0.5
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| 2 | 12 | [
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[
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[
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[
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[
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| [
true,
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| [
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"Wujie Wang",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| 2023-12-02T01:23:46 | 5515435839655892837487812815836785338175430573248684441599323836315323102557122662518812774987071143391622173643133840746749851110225017167123204116159945 | CO_5515435839655892837487812 | Forces_are_not_enough | [
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"Wujie Wang",
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"Sinan Keten",
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]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| [
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| 2023-12-02T01:23:42 | 7225209626060367364155825202921986882908082642380010129114659465224040790137049339851893910591602206076200247793800362030463388858092880675684230395494828 | CO_7225209626060367364155825 | Forces_are_not_enough | [
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"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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"O",
"Li",
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| 2023-12-02T01:23:51 | 8326256000991010514272695702922212106142284189475623224191907643812740509091340840970135162521543600675602352122561647440563822488755497972415309801183837 | CO_8326256000991010514272695 | Forces_are_not_enough | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T01:23:49 | 5312971619959034987987461030997114874054061168475354448359906490880984302529414937334107649535494511003284529931527110171989003943438697967939301560078928 | CO_5312971619959034987987461 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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"N",
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"Li",
"P",
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 2023-12-02T01:23:43 | 8837545097030955124664265228462636788016181267619579120745133036020944429180881915191774856318727489943640205359980718765936454490628987080128683794094398 | CO_8837545097030955124664265 | Forces_are_not_enough | [
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 2023-12-02T01:23:42 | 7822843405629672265158850583945265855447850808702411794991046088541437742092421357070694497894157063096890702996557273063344113742114300056943035364547626 | CO_7822843405629672265158850 | Forces_are_not_enough | [
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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10090928987946487412580213599642192392237547297004514099575743666189195234588712188563191766259772485145433227354563742917194009290194295039076096138240210 | PO_1009092898794648741258021 | null | null | null | [
"water_90k_train_56966"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:54 | 5810346882420997708266886634481738021018695992494828381838901249197641104594740425529819013753485125994348266294855884697575761567033581730948288005927194 | CO_5810346882420997708266886 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
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| [
3
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| 2023 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| [
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| [
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| 2023-12-02T01:23:31 | 725416458089031306216183299265571304076704147958595686883167069865788787261290639890963894776541591185996346649430155925819823096177581146960528395008348 | CO_7254164580890313062161832 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T01:23:38 | 1587816687841337334353185919711015000453734586631377076115308068036376849888794920060225710438823716476586118573673500768755431128030716043154488811774901 | CO_1587816687841337334353185 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| [
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| 2023-12-02T01:23:53 | 6356357114225366092340829142115809599177627259580408059907199650464490145056628296140955251417723540690014080908379268124040899358019308848292834193234467 | CO_6356357114225366092340829 | Forces_are_not_enough | [
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"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
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]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| [
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| 2023-12-02T01:23:45 | 10189566752023451175073544434807262224165673483310042450742782061202908811106823356581281843193678968148782446056568076226433665612779425384066435094979191 | CO_1018956675202345117507354 | Forces_are_not_enough | [
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"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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"Li",
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| 2023-12-02T01:23:38 | 8938657787867566546904727054070706748501986810586432499510880448071480223867234274386246743547646826643990181884525226193334217708158711984609265722682669 | CO_8938657787867566546904727 | Forces_are_not_enough | [
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"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| [
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| 2023-12-02T01:23:44 | 9413032370131292443975396907221949167058577563847988109721088284398939807494477810002494364309404170662805676695389984172987646240090208255452771934501350 | CO_9413032370131292443975396 | Forces_are_not_enough | [
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"Wujie Wang",
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"Rafael Gomez-Bombarelli",
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]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| [
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| 2023-12-02T01:23:43 | 12414146576071104539443851715585973294467861825598842849826693083580100240818066473431551070752312553138764152416606313705589750315604803456379528605875017 | CO_1241414657607110453944385 | Forces_are_not_enough | [
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"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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7056631011648253158099551954827335330130569186139223864956473468883653978275435629202991458382771519170840409455034927632487991956412817208770924008638607 | PO_7056631011648253158099551 | null | null | null | [
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| [
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| 2023-12-02T01:23:57 | 3069872625287913272101985350519607073572195981117149720687221377233499058473559694375578593372816910012218404110417888141263596519831349721484236567534649 | CO_3069872625287913272101985 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| 2023 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T01:23:33 | 12891647468043241509418837212248784715111300668767659423346120526407561589113690943505522941291791759477465176423667369823664468347189439383218348459017665 | CO_1289164746804324150941883 | Forces_are_not_enough | [
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"Wujie Wang",
"Tian Xie",
"Sinan Keten",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 2023-12-02T01:23:41 | 4373446711371598039301659162871613259108656275343485100981592492269095581554263058279313091653082536637994513869721987649152150063217826153893948040304605 | CO_4373446711371598039301659 | Forces_are_not_enough | [
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10862849615184569615539740227013694483082637555606298597471739363982015994657913380172480731164330482897169410464278602307248095604270276322651120902590738 | PO_1086284961518456961553974 | null | null | null | [
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| [
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| 2023-12-02T01:23:38 | 3105807135807224669187353710108921165767168878862846411080648320177681660027138041575584701628882627422547552637231774810953198212719220690695499016018967 | CO_3105807135807224669187353 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C2H6O | C2H6O | A6B2C | [
6,
6,
8,
1,
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1,
1,
1,
1
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| [
"C",
"H",
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| [
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| 3 | 9 | [
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| 3 | 848241691187446696935032195058360914555934657721968367974234325452572349305982467638145878738089396892426387645888444749221183723085193923514873774651616 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-3.337605395303315, 2.4187721689059916, 1.1670313966901007], [0.5987655859234744, -0.15565885248901584, 1.5353786812482981], [2.1685640134307462, -0.7761192784789761, 0.041989990451429544], [1.2242709747221658, -0.6013075671840877, 0.21637440489633364], [0.25737810261867466, -0.29820980160898364, -0.7236936649585525], [0.3793372035409436, 0.46888854337196206, -0.9344721111080755], [-0.44660270766227306, -0.24998915708969266, -0.16606977574009604], [-0.15848283167075158, -0.6150474658940909, -1.1007118855949476], [-0.6863209404688185, -0.18917560540482176, -0.033054756321626744]] | null | [] | null | null | null | -4,214.736748 | null | 4.283927 | 1.56463 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:07:38 | 11460684946197242831419556340612056199419743837804357598158381584799752958833729630338552408805845185764324277201352820299624401131620069674067057540763350 | PO_1146068494619724283141955 | null | null | null | [
"ethanol_10k_test_6277"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:46 | 8313229180059821269583869379125003577141600256724004063055599449715912332926343154556726108621486945191350647407840088625012746310711111012734769782153895 | CO_8313229180059821269583869 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
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| [
3
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| 2023 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C4H4N2O2 | C2H2NO | A2B2CD | [
6,
6,
7,
6,
7,
6,
8,
8,
1,
1,
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1
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| [
"C",
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| [
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| 4 | 12 | [
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[
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| [
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[
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| [
true,
true,
true
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| [
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| 3 | 8380773796200245191333056464512866531553923143666413124580134094296849941085188247112059537082960188338216623116063141618250449898411757938029380211726445 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.4762387418965855, -0.274091550003793, -1.3960667640303133], [-1.5949868805289797, 1.991855174801407, 1.027610459385808], [1.168139766409242, -0.8790533648679096, -1.1445757133525216], [-0.2822310594996467, -2.9302049464135207, 1.302656159859641], [1.736738402142296, 1.723164480418717, -0.630925167024298], [0.7281268541112551, -4.0222921210295, 1.3713440914248907], [-1.3451239964384074, 0.06685442873366115, -0.409669100666382], [0.2253082747921935, 3.7135082268423147, -0.4852104340896209], [0.2990786976215162, -1.1888270631932978, 0.0740945884015867], [0.23672426876693156, 0.4853514696349123, 0.09966305214987008], [-0.635677354398358, 0.7465823466560846, 0.020390112485686715], [-0.05985823108995707, 0.5671529184268251, 0.17068871544645287]] | null | [] | null | null | null | -11,279.495914 | null | 4.311564 | 2.056501 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:07:30 | 1723689866114333754560638631657162734378954909135398328578919784376174021373623041461639596622334978170429545594609779168864274499318712409052745729744735 | PO_1723689866114333754560638 | null | null | null | [
"uracil_10k_test_9985"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:46 | 1806688792420985803123954679735357043914804667814644516994223218773806905133700868564795975763444353345231310113211927907938055770845889667175086525075319 | CO_1806688792420985803123954 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
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| [
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| 2023 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C4H4N2O2 | C2H2NO | A2B2CD | [
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6,
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1,
1,
1,
1
]
| [
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| [
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| 4 | 12 | [
[
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[
0,
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[
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[
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[
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| [
true,
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| [
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| 3 | 705660625214600983328647653779128090021396293100867906751843210043064678088186821394297852325529268532266731606285152247268664845560579386816024964468644 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[-0.3968436348282155, -1.3458354551835614, -0.8590296749177702], [-1.4526284087800763, 0.33194964210419664, -0.330870293684111], [1.8450378786627826, 1.3439452808978525, 0.575350234502531], [3.046941844963661, 0.6633750135052964, -2.0300527922900615], [-3.729147303471652, -2.934377111686481, -0.04502770205083822], [2.3380156861396304, 2.1901680749164485, 2.8492677051097037], [-2.4235254104052806, -0.4774423952343001, 0.8491174129555784], [0.20817662410705362, 0.051035024116194455, -1.2008407780386612], [-0.4388254626448197, -0.28473336458875126, 0.03788554005777762], [-0.6551360571135613, -0.179552973839486, -0.04224741200012794], [0.3915955836966436, -0.09875720706872464, 0.047268335609975086], [1.2663386596708346, 0.7402254720627158, 0.14917942474710424]] | null | [] | null | null | null | -11,279.244759 | null | 4.745433 | 2.099762 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:09:45 | 2019387443665707158552069446241046163034043211591479583247345036590690568974058634689467324276945953965748046480357983075293429505600143613471803339480653 | PO_2019387443665707158552069 | null | null | null | [
"uracil_10k_test_108"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:39 | 11582575645792678241098191879595637196172708021479396863497497653882110850232297627189519058705879740516818012884918823069578521321920332068753276326307751 | CO_1158257564579267824109819 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
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0.5502403341079531,
0.028440052221431034,
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]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C3H4O2 | C3H4O2 | A4B3C2 | [
6,
6,
6,
8,
8,
1,
1,
1,
1
]
| [
"C",
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| [
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| 3 | 9 | [
[
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[
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[
0,
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| [
[
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[
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[
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[
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[
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[
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[
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[
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2.99047292
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| [
true,
true,
true
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| [
1,
1,
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| 3 | 1933324883535134777319742794022211838989642226008847354270182386803518259507507106071662252689464633223892955192938446661197552373059345789833325428894904 | 1 | i-PI | DFT-PBE-vdW-TS | null | [[1.9404367966215335, -0.9086822261462898, -0.7621247991449926], [-1.3815644204821538, 1.0122723564788536, -0.14063280204779413], [0.7701215609643365, 0.6206161662114356, 1.0574367105144888], [-1.2111519427541975, -0.061864480426105484, -0.14113843150081257], [-0.1410623837626495, 1.7495676302185774, 0.3051548281963488], [-1.1623159179944056, -1.2754640256936625, 0.05188781374812468], [0.12725638414576174, 0.018946388683501732, 0.7110788289389173], [0.8721179434376065, -0.5824454579784106, -1.4555648663525658], [0.18616197982416188, -0.5729463513478937, 0.3739027176482804]] | null | [] | null | null | null | -7,263.544519 | null | 2.274166 | 1.488347 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:08:27 | 2063448250906884124091691254935815892862911956862758658289384869203746910170443183428207047913465344654254372388776273212526820392858948764598637277210731 | PO_2063448250906884124091691 | null | null | null | [
"malonaldehyde_10k_train_7898"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:40 | 7190619088580393716481488044279396341094470684749443094081267096034206284020933880420884690592668246914665758781103542347200289424778674998830628305050467 | CO_7190619088580393716481488 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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