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| null |
[]
| null | null | null | -25.63507 | null | 5.617491 | 1.957981 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2025-04-17T00:29:58 |
793264802843952959401458352628126864874288055847142275449618790836870691203413225285613185334370217134634455952303870671536535301141524924220709536589788
|
PO_7932648028439529594014583
| null | null | null |
[
"water_1k_test_8937",
"water_90k_test_8937",
"water_10k_test_8937"
] |
[
"DS_tku3ae1rtxiy_0"
] | 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"
] |
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
|
H64O128
|
HO2
|
A2B
|
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[]
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MD_1086845055867124744315202
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PO_1068859261904426961713829
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[
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[
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CO_1003885097183699781316320
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Forces_are_not_enough
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[
"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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[
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DS_tku3ae1rtxiy_0
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MD_1086845055867124744315202
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PO_1324154051562633981218758
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[
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[
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CO_9732166366756734969778013
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Forces_are_not_enough
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[
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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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"H",
"N",
"O",
"Li",
"P",
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| null | null | null | -6,354.11956 | null | 2.448913 | 1.175579 |
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MD_1086845055867124744315202
| 2025-04-17T01:13:01 |
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PO_1473303665501572101325828
| null | null | null |
[
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[
"DS_tku3ae1rtxiy_0"
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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",
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DFT-PBE
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[]
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MD_1086845055867124744315202
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PO_1795513651035597454740210
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[] |
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[
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CO_3666483311212666421802725
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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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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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|
MD_1086845055867124744315202
| 2025-04-17T01:09:02 |
4546915805727921180332900420754850193368357758686871482613175376917223827406920814992714163223698310405880198900750753409435737849010699390483988078639482
|
PO_4546915805727921180332900
| null | null | null |
[
"water_90k_train_62252"
] |
[
"DS_tku3ae1rtxiy_0"
] | 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.
|
[
"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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1
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[
3
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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
|
H64O128
|
HO2
|
A2B
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DLPOLY
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NPT-PME-SHAKE
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| null |
[]
| null | null | null | -24.705138 | null | 6.290451 | 2.028046 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2025-04-17T01:09:01 |
5053306632685236308754134195767140975048297061734356229327233955230840992835575548193269471923523128989594824919864120589172298900523457217823384556660020
|
PO_5053306632685236308754134
| null | null | null |
[
"water_90k_train_16599"
] |
[
"DS_tku3ae1rtxiy_0"
] | 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"
] |
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
|
H64O128
|
HO2
|
A2B
|
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| null |
[]
| null | null | null | -26.347948 | null | 5.271678 | 1.876221 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2025-04-17T01:14:40 |
6246176423129715897139653981938790297140312475585787523531624426656160588084307792966669593819240555452224465036700417439214850272292745084736948656828594
|
PO_6246176423129715897139653
| null | null | null |
[
"water_90k_train_51877"
] |
[
"DS_tku3ae1rtxiy_0"
] | 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",
"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
|
H64O128
|
HO2
|
A2B
|
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MD_1086845055867124744315202
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MD_1086845055867124744315202
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[]
| null | null | null | -25.779961 | null | 5.888524 | 1.818074 |
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MD_1086845055867124744315202
| 2025-04-17T01:09:01 |
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PO_8995921116958410513177051
| null | null | null |
[
"water_90k_train_65841"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:40 |
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|
CO_1123771826323229725363119
|
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
|
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|
DS_tku3ae1rtxiy_0
|
Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0
|
C7H8
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C7H8
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A8B7
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[
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[
true,
true,
true
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[
1,
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| 1 |
i-PI
|
DFT-PBE-vdW-TS
| null |
[[-1.4838564523923778, -2.8408443637169074, 0.24875836426378334], [-1.654138158436458, 0.6104157329417773, -1.6198112455830496], [1.6547091421554685, -1.0846126834784071, 2.7716615703765695], [1.530468388695783, 0.8635778579968421, 0.6529031402025256], [-0.10863195524550956, -1.4201316074016275, -0.9475288697458256], [-1.3691067726583974, 2.746860076370645, 0.4931948486552794], [0.3341425627381733, -1.2744183561118576, 0.751515947327861], [0.6340887308092013, 0.09780571987532828, 0.9696584100058446], [-0.6021852659699757, 0.776075262391655, 0.4752045942723785], [0.9694033054130867, 2.0381997580318982, -0.6622184974511787], [-0.6055124395105962, -0.2625054047227457, -2.2434909040079343], [0.8599740348726005, 0.3660456715724374, -1.595717282228437], [-0.9249718510116811, -0.25627416679598347, -0.6260378083437483], [0.9354489328013762, -0.5870573041718254, 1.0336965572225523], [-0.16983220226068863, 0.2268638072187772, 0.29821117503338884]]
| null |
[]
| null | null | null | -7,381.383736 | null | 3.405371 | 1.939256 |
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|
MD_1086845055867124744315202
| 2025-04-16T20:09:56 |
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|
PO_1107416530057598325679049
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MD_1086845055867124744315202
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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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MD_1086845055867124744315202
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| null |
[]
| null | null | null | -26.702032 | null | 5.167981 | 1.753407 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2025-04-17T00:26:39 |
4595599245695627904223007003168565798725827333096578244218263479437183570409745407781812574128248708146153836374332597152350519046190334883173550107555551
|
PO_4595599245695627904223007
| null | null | null |
[
"water_90k_train_72973"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:50 |
6409818802829830450663843562416632040272769521247633089317554809525333856467406302537810004635264135113980528562742966851032805920491478541770622220035781
|
CO_6409818802829830450663843
|
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
|
H64O128
|
HO2
|
A2B
|
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[
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| null |
[]
| null | null | null | -27.28948 | null | 5.976983 | 1.822382 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2025-04-17T00:48:22 |
5969590363017074532151681030095768174232267447250203357583626663060567954712382011518327585652464506359102554931909574865328697494027181145173531860459497
|
PO_5969590363017074532151681
| null | null | null |
[
"water_90k_train_82240"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:35 |
10967542921325202471520276366199476516749197164722609850980135089384493324195834788091082100766845452723150446003016267386775656791758607056062107946252
|
CO_1096754292132520247152027
|
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
|
H64O128
|
HO2
|
A2B
|
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MD_1086845055867124744315202
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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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MD_1086845055867124744315202
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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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MD_1086845055867124744315202
| 2025-04-17T01:17:22 |
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PO_1285292233344254525732464
| null | null | null |
[
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[
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CO_7242556720348058097658553
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Forces_are_not_enough
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[
"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",
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"N",
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DS_tku3ae1rtxiy_0
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Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0
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i-PI
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DFT-PBE-vdW-TS
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[]
| null | null | null | -13,487.545494 | null | 3.823847 | 1.995628 |
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MD_1086845055867124744315202
| 2025-04-17T01:14:40 |
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PO_1302802902311814604492236
| null | null | null |
[
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[
"DS_tku3ae1rtxiy_0"
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CO_7380727918344296542959479
|
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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| null |
[]
| null | null | null | -26.118198 | null | 5.263058 | 1.79153 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2025-04-17T01:09:01 |
13316649253371967197480719810829330030382267479753866301545453012630724019990385368082532923259076498828128784159252680818922543279468413499030717607263037
|
PO_1331664925337196719748071
| null | null | null |
[
"water_90k_val_2098"
] |
[
"DS_tku3ae1rtxiy_0"
] | 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"
] | 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
|
H64O128
|
HO2
|
A2B
|
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[
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MD_1086845055867124744315202
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PO_2002491367664143837720492
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[
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[
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"Zhenghao Wu",
"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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[
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MD_1086845055867124744315202
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PO_2854399502664324334163385
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[
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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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"H",
"N",
"O",
"Li",
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[
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[]
| null | null | null | -26.14072 | null | 7.068198 | 1.805786 |
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MD_1086845055867124744315202
| 2025-04-17T01:13:40 |
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PO_5767147818589901823058259
| null | null | null |
[
"water_90k_train_29149"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:41 |
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CO_3198831308401695095837286
|
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
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{'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
|
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|
DS_tku3ae1rtxiy_0
|
Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0
|
C3H4O2
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C3H4O2
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A4B3C2
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[
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[
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[
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| null |
[]
| null | null | null | -25.423125 | null | 5.619179 | 2.013006 |
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|
MD_1086845055867124744315202
| 2025-04-17T01:14:40 |
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|
PO_9398831963770512591536690
| null | null | null |
[
"water_90k_train_35685"
] |
[
"DS_tku3ae1rtxiy_0"
] | 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.
|
[
"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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[
0.04297435993798716,
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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
|
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|
DS_tku3ae1rtxiy_0
|
Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0
|
C6H6
|
CH
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AB
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[
6,
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6,
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1,
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[
"C",
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[
true,
true,
true
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[
1,
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| 1 |
i-PI
|
DFT-PBE-vdW-TS
| null |
[[-0.13517336122515883, -2.091449802519631, -0.2939226001842109], [0.3465020216369796, 0.12914310692039901, 0.7056090669247701], [0.1646945688995738, 0.6210119112665282, -0.7312487315984202], [-1.2548823703888723, -0.5294453377460698, 0.6001436220865791], [-1.180916995800615, -1.6072810153457076, 0.8519974397801958], [-0.7434503645191001, 0.14089139360257272, -0.4435918010521879], [0.8307538598435769, 1.4095758465117005, -0.44870474733440524], [-0.3725981547684094, 0.32553756810340784, 0.13743135020372482], [0.533454267293192, -0.18274786518257177, 0.014514448069687935], [-0.07424325210359523, 0.7383361693491735, -0.4015548651981828], [2.050517507844576, 0.8877593393384017, -0.32601339432068316], [-0.1646502333858907, 0.15867680347190785, 0.3353382144027975]]
| null |
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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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| null |
[]
| null | null | null | -25.68978 | null | 6.466894 | 1.915768 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2025-04-17T00:26:29 |
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 |
[
[
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
|
Li27P12S44
|
Li27P12S44
|
A44B27C12
|
[
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16
] |
[
"Li",
"P",
"S"
] |
[
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | 3 | 83 |
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[]
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| null |
[]
| null | null | null | -25.854082 | null | 7.946604 | 2.070137 |
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|
MD_1086845055867124744315202
| 2025-04-17T00:48:22 |
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|
PO_1157407112400380894226496
| null | null | null |
[
"water_90k_train_61062"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:31 |
725416458089031306216183299265571304076704147958595686883167069865788787261290639890963894776541591185996346649430155925819823096177581146960528395008348
|
CO_7254164580890313062161832
|
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
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] |
[
3
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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
|
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|
DS_tku3ae1rtxiy_0
|
Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0
|
Li27P12S44
|
Li27P12S44
|
A44B27C12
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[
"Li",
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[
0.3253012048192771,
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[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12030049478464002021671288610209337161992953356142239756043471390068476706196720279424390885566503056434281563819407550170073008907294899379170121415266230
| 1 |
VASP
|
DFT-PBE
| null |
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[]
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MD_1086845055867124744315202
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PO_1185511829066587412402841
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[] |
[
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[
"DS_4pbhjtu62o2d_0",
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CO_6541225214791762412733415
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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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DFT-PBE-vdW-TS
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MD_1086845055867124744315202
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PO_1200630438920275293525022
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[
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[
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CO_5154922498955681560301565
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MD_1086845055867124744315202
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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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MD_1086845055867124744315202
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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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[]
| null | null | null | -357.750461 | null | 3.398266 | 0.91324 |
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MD_1086845055867124744315202
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PO_1147912914143572559852482
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[
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CO_6785285768243603507190549
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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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"N",
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MD_1086845055867124744315202
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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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i-PI
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DFT-PBE-vdW-TS
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[]
| null | null | null | -7,381.713144 | null | 5.261625 | 2.160216 |
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MD_1086845055867124744315202
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PO_1472945794607424731491542
| null | null | null |
[
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[
"DS_tku3ae1rtxiy_0"
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CO_4730952361065965557158646
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[
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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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"H",
"N",
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| null |
[]
| null | null | null | -27.112582 | null | 4.502263 | 1.676713 |
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|
MD_1086845055867124744315202
| 2025-04-17T01:13:40 |
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|
PO_7056631011648253158099551
| null | null | null |
[
"water_90k_val_2490"
] |
[
"DS_tku3ae1rtxiy_0"
] | 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 |
[
[
1,
1,
1
]
] |
[
3
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2023
|
[
0.04297435993798716,
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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
|
H64O128
|
HO2
|
A2B
|
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[
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MD_1086845055867124744315202
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PO_1086284961518456961553974
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[
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[
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[
"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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[
"C",
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"N",
"O",
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"P",
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| null | null | null | -4,214.736748 | null | 4.283927 | 1.56463 |
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MD_1086845055867124744315202
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[
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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.
|
[
"C",
"H",
"N",
"O",
"Li",
"P",
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[]
| null | null | null | -11,279.495914 | null | 4.311564 | 2.056501 |
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MD_1086845055867124744315202
| 2025-04-16T20:07:30 |
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PO_1723689866114333754560638
| null | null | null |
[
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[
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CO_1806688792420985803123954
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[
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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.
|
[
"C",
"H",
"N",
"O",
"Li",
"P",
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i-PI
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DFT-PBE-vdW-TS
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[]
| null | null | null | -11,279.244759 | null | 4.745433 | 2.099762 |
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MD_1086845055867124744315202
| 2025-04-16T20:09:45 |
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PO_2019387443665707158552069
| null | null | null |
[
"uracil_10k_test_108"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:39 |
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|
CO_1158257564579267824109819
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Forces_are_not_enough
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[
"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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[
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2023
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10.60732/62c08514
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|
DS_tku3ae1rtxiy_0
|
Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0
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C3H4O2
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C3H4O2
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A4B3C2
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[
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[
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[
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| 1 |
i-PI
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DFT-PBE-vdW-TS
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[[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 |
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|
MD_1086845055867124744315202
| 2025-04-16T20:08:27 |
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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,
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1
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[
3
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2023
|
[
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0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
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CC-BY-4.0
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{'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
|
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|
DS_tku3ae1rtxiy_0
|
Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0
|
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