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C7H8
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[]
| null | null | null | -7,381.677323 | null | 3.206089 | 1.536305 |
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MD_1086845055867124744315202
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PO_2141256618303716776218302
| null | null | null |
[
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[
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CO_1244412030822423112306473
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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",
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"P",
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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/']}
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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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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -357.313565 | null | 2.786483 | 0.843526 |
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|
MD_1086845055867124744315202
| 2025-04-16T20:09:11 |
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|
PO_2607175942959267573464106
| null | null |
[] |
[
"lips_8414",
"lips_20k_train_11855"
] |
[
"DS_4pbhjtu62o2d_0",
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T05:05:28 |
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|
CO_3074332676705108925358983
|
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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[]
| null | null | null | -26.591415 | null | 6.267414 | 1.799169 |
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|
MD_1086845055867124744315202
| 2025-04-16T20:08:23 |
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|
PO_3043867812227795184705376
| null | null | null |
[
"water_10k_train_7040",
"water_90k_val_1824"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:57 |
12517693606046393861097703160615217030405558051721869002339422420482686140607222774848025816400400374549139926764087197767676396561908710789837960254709977
|
CO_1251769360604639386109770
|
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
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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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C7H6O3
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C7H6O3
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A7B6C3
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true,
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| 1 |
i-PI
|
DFT-PBE-vdW-TS
| null |
[[0.8987182838264347, -0.00847589311488896, 1.4903231000825836], [1.3358049057038006, 0.37347825382155314, -0.5657943608956673], [5.568447280013955, 2.112911360494341, -1.2711088583074763], [-1.7785856970245815, -2.854625907915682, 0.8394153943469558], [-2.8631438658623285, 0.20175895947647873, -0.7780648817482828], [0.38966794924950143, 2.1709427006169975, 1.692772855713308], [0.12424959178031068, 0.8569787018337007, 0.9465909691273013], [-0.07648910477091801, 0.9559004371896862, 0.3683276646249836], [-1.9532835146284797, -2.5293455029829195, -0.42468909325956394], [-3.574296217843851, 1.8400111588095653, -0.13457424717496816], [0.386905898753198, 0.49619123159904727, -0.04778501180709772], [-0.2727997473721426, -1.0530648927700186, 0.259382232153124], [0.380307930140542, -1.8151932536264532, -1.1119600408127364], [0.07875333207234063, -0.8136332336692299, -0.544782161623251], [-1.1142486600544246, -0.0939105906178454, 0.08757038455093463], [2.4699916360166396, 0.1600764708556747, -0.8056239449701446]]
| null |
[]
| null | null | null | -13,486.860415 | null | 6.089969 | 2.295257 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2025-04-16T20:08:09 |
3609300270824609616443970612549522222251598420132724909920030005463702206457108833616047935315206907210061190907461334063790420551018867578369980424413746
|
PO_3609300270824609616443970
| null | null | null |
[
"salicylic_acid_10k_test_7612"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:48 |
5620105294771200813780654471284992598266096916730322172778434964254911474264473683722092971240491843090952683057854716846620720630591070243619457016345916
|
CO_5620105294771200813780654
|
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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0.0025279035257639504,
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 | -26.899946 | null | 6.284751 | 1.693587 |
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MD_1086845055867124744315202
| 2025-04-16T20:09:45 |
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PO_4240608191408780935988350
| null | null | null |
[
"water_10k_train_3384",
"water_90k_train_57234"
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[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:54 |
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CO_6152591951198639165462455
|
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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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
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C9H8O4
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C9H8O4
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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 | null | -26.564897 | null | 5.755327 | 1.896097 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2025-04-17T00:52:54 |
5900600318022907277030167461917239264839627499687732274954353320047242763288046801266969463481731175409590999815588300582585905543994277840602221251292459
|
PO_5900600318022907277030167
| null | null | null |
[
"water_90k_train_32903"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:47 |
6242556397671321421350288665284800832094758418225349373424926153027356220122982881557110806099257244556661008377589918264279352378713585998195855018751432
|
CO_6242556397671321421350288
|
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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[]
| null | null | null | -26.279215 | null | 4.820895 | 1.869399 |
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MD_1086845055867124744315202
| 2025-04-17T00:52:57 |
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PO_8698173091778462093472497
| null | null | null |
[
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"water_90k_train_5799"
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[
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] | 2023-12-02T01:23:33 |
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CO_1272234887715920232131205
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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.
|
[
"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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{'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/']}
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10.60732/62c08514
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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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C7H8
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i-PI
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DFT-PBE-vdW-TS
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| null |
[]
| null | null | null | -7,381.310748 | null | 4.491529 | 1.907672 |
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MD_1086845055867124744315202
| 2025-04-17T00:29:44 |
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PO_8992277872985365968839175
| null | null | null |
[
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[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:39 |
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CO_3191946209238612020041644
|
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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| null |
[]
| null | null | null | -26.094589 | null | 6.09777 | 1.796603 |
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|
MD_1086845055867124744315202
| 2025-04-17T00:48:22 |
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|
PO_9476126394680695548966834
| null | null | null |
[
"water_90k_train_7384"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:36 |
11643798064872317378431838728768020212997471255954569295980263319005546060750078820663477724098484405708802262837127892758841077755359513409908135582465246
|
CO_1164379806487231737843183
|
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
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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,
6,
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1,
1,
1,
1,
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[
"C",
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[
0.5,
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[
true,
true,
true
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[
1,
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| 1 |
i-PI
|
DFT-PBE-vdW-TS
| null |
[[1.3755811230622725, -0.26362957990539676, -0.7990321120252274], [-1.908481508656353, -0.267996940225112, -0.766173876391339], [0.5673166086454251, 0.430017640538895, -0.8279063958661816], [-2.6755046286900726, -1.1670480977879076, 0.8557878139781757], [0.6190923708572053, 0.07539097990851898, 1.8645206612860419], [-0.3957275551461979, 0.690391370185928, -1.143762586446446], [-0.18275660739653743, 0.23254101815570508, 0.5066119237554054], [0.2062844029536194, -0.022508703186224766, 1.3389450021074978], [0.35254289148726914, -0.13690244625880074, 0.25722528373167647], [1.2965577532510109, 1.0331236242721327, -0.863018873815508], [-0.27157875017562483, -0.2116171534726884, -1.0237319886975662], [1.0166757731395475, -0.39175734111806665, 0.6005401439343084]]
| null |
[]
| null | null | null | -6,353.9856 | null | 3.041825 | 1.480971 |
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MD_1086845055867124744315202
| 2025-04-17T00:44:25 |
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PO_9838901882292914924531615
| null | null | null |
[
"benzene_10k_train_9033"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:46 |
11927460325778757398901116167885399341882804576934975538390011317461695762538885029049337946315156839882294963777995187299008783072260788492820585327806578
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CO_1192746032577875739890111
|
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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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
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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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H64O128
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HO2
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A2B
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|
NPT-PME-SHAKE
| null |
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| null |
[]
| null | null | null | -26.436383 | null | 5.390015 | 1.860316 |
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|
MD_1086845055867124744315202
| 2025-04-17T01:13:40 |
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PO_1085922764778162054322305
| null | null | null |
[
"water_90k_train_9537"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:40 |
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CO_7874484716631561430118016
|
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
|
C7H6O3
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C7H6O3
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A7B6C3
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true,
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| 1 |
i-PI
|
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[]
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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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[]
| null | null | null | null | null | 6.879239 | 2.784151 |
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MD_1086845055867124744315202
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PO_3951529292299369557415152
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[
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CO_9040701881529792521648806
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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.
|
[
"C",
"H",
"N",
"O",
"Li",
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MD_1086845055867124744315202
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PO_5027110238089886886689933
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[
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CO_8544688712739884445029596
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| null |
[]
| null | null | null | -25.503605 | null | 6.888727 | 2.034232 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2025-04-17T01:13:01 |
7148839626419161678632747226471706390994751539671563144467606555071104031539134311588761650410288577685000940731575365373412895415531687359197941727944206
|
PO_7148839626419161678632747
| null | null | null |
[
"water_90k_train_50342"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:44 |
10644581393952233671994952730253642038770021954875497403513088223238438056181322716281907769965019970741027217092637764478632376259805244975114413332628440
|
CO_1064458139395223367199495
|
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 | -26.957412 | null | 4.833236 | 1.608198 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2025-04-17T01:14:40 |
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|
PO_8020887131304566011700638
| null | null | null |
[
"water_90k_train_74452"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:51 |
6162587127988541375529181648328048754686724665666296094548596316290268941672653032177207708826234012852783398939986613817741686681829057631030862842117742
|
CO_6162587127988541375529181
|
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 | -26.219099 | null | 6.349333 | 1.847516 |
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|
MD_1086845055867124744315202
| 2025-04-17T01:17:22 |
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|
PO_8182067338712169594837100
| null | null | null |
[
"water_90k_train_83858"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:37 |
2611884607604233872693032476590433536993064355946722570566523153330835732966142078110298250080151789579506233322920649028496613276945533994745846431706439
|
CO_2611884607604233872693032
|
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,
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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
|
Li27P12S44
|
Li27P12S44
|
A44B27C12
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[
"Li",
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[
0.3253012048192771,
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
6393139572180447639186156396709875742174452664637447822035359411828942982559028127111513721105791703541514885206485299488448110105429733714335217818025763
| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -356.422094 | null | 2.237079 | 0.87537 |
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MD_1086845055867124744315202
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|
PO_8223097722813297672757093
| null | null |
[] |
[
"lips_8790",
"lips_20k_train_11289"
] |
[
"DS_4pbhjtu62o2d_0",
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T05:05:29 |
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CO_1039163349737314860810325
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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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{'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/']}
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10.60732/62c08514
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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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C2H6O
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C2H6O
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A6B2C
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i-PI
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DFT-PBE-vdW-TS
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[]
| null | null | null | -4,214.943024 | null | 2.723279 | 1.619203 |
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MD_1086845055867124744315202
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PO_8685311673059335423269223
| null | null | null |
[
"ethanol_10k_train_6101"
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[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:41 |
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CO_7994448876689123718133547
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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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10.60732/62c08514
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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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C7H8
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C7H8
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i-PI
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DFT-PBE-vdW-TS
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| null |
[]
| null | null | null | -7,381.423874 | null | 3.227594 | 1.923032 |
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MD_1086845055867124744315202
| 2025-04-17T01:13:40 |
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|
PO_9591841254412248121482015
| null | null | null |
[
"toluene_10k_test_6275"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:43 |
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CO_1328625877641279093334775
|
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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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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C3H4O2
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C3H4O2
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i-PI
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DFT-PBE-vdW-TS
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[]
| null | null | null | -7,263.807541 | null | 3.221174 | 1.647853 |
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MD_1086845055867124744315202
| 2025-04-16T20:08:56 |
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PO_1177101922024982749329048
| null | null | null |
[
"malonaldehyde_10k_train_6439"
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[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:39 |
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CO_2417937798568970041687239
|
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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[
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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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C3H4O2
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[]
| null | null | null | -7,263.688576 | null | 2.626905 | 1.206876 |
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MD_1086845055867124744315202
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PO_1239908961170901354604305
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[
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[
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CO_7272051558178464674328833
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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",
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -358.133782 | null | 3.732834 | 0.954723 |
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MD_1086845055867124744315202
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PO_1328402465788622315944163
| null | null |
[] |
[
"lips_714",
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] |
[
"DS_4pbhjtu62o2d_0",
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T05:05:27 |
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CO_4831043766864587113304264
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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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10.60732/62c08514
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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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H64O128
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HO2
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A2B
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[]
| null | null | null | -27.940923 | null | 6.044615 | 1.493453 |
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MD_1086845055867124744315202
| 2025-04-16T20:08:14 |
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PO_2836844265847758826619813
| null | null | null |
[
"water_90k_train_76585"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:55 |
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CO_8636993036066788598616284
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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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{'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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C10H8
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C5H4
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A5B4
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| 1 |
i-PI
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DFT-PBE-vdW-TS
| null |
[[-1.0837920103276075, -5.5814688536294925, 0.33943749768001763], [-1.6941475108106843, 0.7972431227548207, -0.5150182033059097], [1.144601562041966, -0.6108754966496852, -0.6183524415299395], [-0.18671862351759627, 1.4717991499541208, -0.028095692879648852], [-0.8995373686456333, -2.1082544580304345, 0.29083885594730735], [0.3928531039022537, -0.31360068814796893, 0.5433409945113986], [-2.4030522847923637, -1.334090165139381, 0.9575199412003719], [-3.064407409308203, 1.693577515012671, -0.6476432255994227], [-0.3151406767952327, 2.447381957995743, -0.38993912538398956], [4.567646327489579, 3.8965112750709867, -0.2871688830022046], [0.0035985934713094066, 0.3423034765521332, 0.007406775397540905], [0.12083210923040763, 0.7621363815603465, 0.3698852732202049], [-0.19030359708931108, 0.7368785677599636, 0.37916720479416766], [-0.527945108009273, 0.03535143939056881, -0.2306612995739038], [0.6803269846560269, -0.4336058034749433, -0.5317970796126886], [1.817646600380217, 0.6046155427978207, -7.474224900305803E-4], [1.1857612586142896, -0.13966597038791842, -0.1664287730935816], [0.4600266087017985, -2.2704832620860245, 0.5291840988754807]]
| null |
[]
| null | null | null | -10,489.629396 | null | 6.010712 | 2.093274 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2025-04-16T20:10:07 |
3374873985365809817518931804051103248363178659939213775397064062327270496619671448437042825315652911617249645232549629080675164806960474407063100259047648
|
PO_3374873985365809817518931
| null | null | null |
[
"naphthalene_10k_test_9969"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:48 |
6346446538664174988681903003165085382257343532196197050290781540894509713441109714234494387462657186565414873009413264390833311157957111510316112396646988
|
CO_6346446538664174988681903
|
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
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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
|
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 | -27.304009 | null | 5.488506 | 1.80919 |
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MD_1086845055867124744315202
| 2025-04-16T20:09:32 |
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PO_3763842448683169805076298
| null | null | null |
[
"water_90k_train_19878"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:27 |
8616964340780660078272263946879916744187726362266483616890050299980515227671491732475376962322803759069440653292193107806532707359873268369049146236663607
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CO_8616964340780660078272263
|
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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[
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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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H64O128
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HO2
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A2B
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| null |
[]
| null | null | null | -26.708332 | null | 5.521943 | 1.761152 |
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|
MD_1086845055867124744315202
| 2025-04-16T20:09:21 |
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|
PO_4098501335975998604815947
| null | null | null |
[
"water_90k_train_198"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:26 |
2427502455405503035203993078326357548681430008133010271966443957714027447027142293903991256884298721434165764760857178765268816428928831520949022521190589
|
CO_2427502455405503035203993
|
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
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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
|
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
6,
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1,
1,
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[
"C",
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[
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[
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[
true,
true,
true
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[
1,
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] | 3 |
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| 1 |
i-PI
|
DFT-PBE-vdW-TS
| null |
[[-2.582443374279465, -0.642591585971281, -0.655060196731035], [0.7336042100046893, 0.8164075566771821, 1.205347829591023], [-1.6695681202007726, 0.7165274191678478, -0.549550671804727], [0.3275293822539497, -1.0556198473120935, 0.42319289111523073], [1.7461258345757205, -0.25905084364256115, -0.017882312375411234], [0.05013240305556128, 0.9576848426209891, 0.7681665476041146], [0.5049837782392177, -0.590633958398555, 0.11596105664501216], [0.021871068726926422, 1.0351481501944255, -0.35371060171474383], [0.8677648176241751, -0.9778717333359507, -0.9364645423294685]]
| null |
[]
| null | null | null | -7,263.582723 | null | 2.740628 | 1.548278 |
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MD_1086845055867124744315202
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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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"N",
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"P",
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VASP
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DFT-PBE
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[]
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MD_1086845055867124744315202
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PO_1017296860873360805010141
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[
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[
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CO_5880065844267328486777422
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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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[
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"N",
"O",
"Li",
"P",
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[
true,
true,
true
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.57585, -0.678475, -0.086945], [0.350303, -0.785473, -0.929645], [-0.173171, 0.132272, -0.009716], [0.038414, 0.115207, -0.795745], [-0.11419, 0.248568, -0.058587], [-0.295478, -0.061972, 0.134476], [0.110571, -0.065819, 0.345695], [0.188099, -0.229967, -0.713236], [-0.179198, 0.112647, 0.25068], [0.28128, -0.325024, 0.543016], [0.17104, 0.028434, -0.630353], [-0.07191, 0.185886, -0.222731], [0.675998, -0.700113, -0.659217], [0.18772, -0.273651, 0.620973], [-0.131259, 0.014451, 0.04415], [-0.366154, 0.052623, 0.38309], [0.664753, 0.122755, -0.083662], [0.57219, -0.137886, -0.215812], [-3.42E-4, 0.145251, -0.172642], [-0.20814, 0.037093, 0.05119], [0.796916, -0.406115, -0.275802], [-0.13984, -0.091926, -0.092136], [0.684789, 1.102731, -0.069911], [-0.146257, -0.108803, 0.160746], [0.36761, 0.181106, -0.256809], [0.026386, 0.237263, 0.698628], [-0.302396, 0.007644, -0.224377], [-0.74444, 1.296381, 0.001592], [1.241995, -0.108724, -0.239023], [-0.107568, 0.815222, 0.841177], [-0.894105, -1.01719, -0.566678], [0.342582, 0.971995, 0.246164], [-0.477444, 0.490533, 2.93002], [-0.1824, -0.910308, 0.607046], [0.866056, 1.245346, -0.098692], [0.809623, 0.590265, -0.518828], [0.416698, -0.099412, 0.255491], [-1.370755, 1.053518, -1.153043], [0.136067, -0.938255, 0.828692], [-0.021044, 0.541368, -0.405245], [-0.486501, -0.538442, -0.50982], [0.456584, -0.292721, 0.343156], [-0.173838, -0.366723, 0.294205], [0.210368, 0.58642, -0.168748], [-0.441145, 0.36491, 0.519598], [0.204136, 0.621459, -1.38928], [-0.075447, 0.094407, -1.717729], [-0.258823, -1.000648, -0.319379], [-0.364248, 0.112703, -0.520675], [0.047341, -0.269607, 0.364862], [0.230757, 0.040161, 0.12246], [0.016576, -0.251393, 1.013117], [-0.175347, 0.359707, 0.066572], [0.261438, -0.631593, 0.089705], [-0.098465, 0.756079, -0.51553], [-1.671689, -0.411702, -1.295145], [0.867151, 0.473589, 0.448532], [-0.374179, -0.469707, -0.653741], [0.612314, -0.085412, 1.269988], [-0.055065, -0.161273, 1.296241], [0.973873, -0.111502, -1.149253], [-0.57578, 0.277757, -0.984197], [1.291148, -0.519781, 0.145797], [-0.856821, 1.05012, -1.53821], [-0.49709, -1.223964, 0.627073], [0.151779, -0.072183, -1.030208], [-0.819908, 0.305722, 0.451936], [-0.331163, -0.913744, 0.813375], [-0.068944, 0.046138, 1.456246], [0.437427, -0.728697, 0.62594], [0.015368, 0.394759, 0.421456], [-0.269421, 0.187728, 0.266283], [-0.287416, 0.588228, 0.042473], [-0.499243, 0.008173, 0.128192], [-0.14673, -0.773912, -0.348297], [-0.928776, 0.425169, 0.199938], [0.055811, -0.32956, -0.272173], [0.135105, -0.356897, 1.115967], [-0.798812, -0.478998, 0.048377], [0.632752, -1.195462, 0.848196], [0.343125, 0.758415, -0.910383], [-0.230325, 0.968928, -0.204641], [1.120221, -0.02994, 0.045246]]
| null |
[]
| null | null | null | -356.956915 | null | 3.008919 | 0.931076 |
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|
MD_1086845055867124744315202
| 2025-04-17T00:29:44 |
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|
PO_2482957724355430292115922
| null | null |
[] |
[
"lips_5864",
"lips_20k_test_4851"
] |
[
"DS_4pbhjtu62o2d_0",
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T05:05:29 |
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|
CO_1005462960920606450097736
|
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,
0.012640023209524905,
0.046346751768257984
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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
|
H64O128
|
HO2
|
A2B
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| null |
[]
| null | null | null | -26.523806 | null | 6.824672 | 1.781687 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2025-04-17T00:52:57 |
2749838333380759762872526409562401734496913015746696602368007486384040965999936936851890136728190643358856585312344420590281158658778149061833098728904417
|
PO_2749838333380759762872526
| null | null | null |
[
"water_90k_train_43182"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:33 |
9460308993668706101129048654656455252120884468968594519994842669114312183519199452051215386275452271252273323917638760952758135017116664692933703190812791
|
CO_9460308993668706101129048
|
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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CO_9369834306823802882689061
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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",
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DFT-PBE
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[]
| null | null | null | -357.542669 | null | 2.149965 | 0.945724 |
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MD_1086845055867124744315202
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PO_6987623059522714734012589
| null | null |
[] |
[
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] |
[
"DS_4pbhjtu62o2d_0",
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T05:05:27 |
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CO_1253853280081972162166551
|
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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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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C10H8
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C5H4
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[]
| null | null | null | -10,489.640386 | null | 3.555047 | 2.118474 |
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MD_1086845055867124744315202
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PO_8126483416426265774534822
| null | null | null |
[
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[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:46 |
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CO_4307706278700568617652375
|
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",
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"O",
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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/']}
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10.60732/62c08514
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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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H64O128
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HO2
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A2B
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NPT-PME-SHAKE
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| null |
[]
| null | null | null | -25.143011 | null | 5.682908 | 1.957895 |
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|
MD_1086845055867124744315202
| 2025-04-17T00:30:11 |
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|
PO_8905778200104089211816764
| null | null | null |
[
"water_90k_train_66988"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:41 |
9175795005828639398284081268491163957279670126021920553862797181099521492145664284430079304020289408892860911262887735876496194155204646910151790578916283
|
CO_9175795005828639398284081
|
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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0.5502403341079531,
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
|
C2H6O
|
C2H6O
|
A6B2C
|
[
6,
6,
8,
1,
1,
1,
1,
1,
1
] |
[
"C",
"H",
"O"
] |
[
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] | 3 | 9 |
[
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[
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[
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3.10294783
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] |
[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
i-PI
|
DFT-PBE-vdW-TS
| null |
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| null |
[]
| null | null | null | -4,214.90332 | null | 2.756561 | 1.252343 |
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|
MD_1086845055867124744315202
| 2025-04-17T01:09:01 |
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PO_1233027795874565877201265
| null | null | null |
[
"ethanol_10k_train_9367"
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[
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CO_2940549645477699808980846
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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",
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"P",
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DS_tku3ae1rtxiy_0
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VASP
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DFT-PBE
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MD_1086845055867124744315202
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[] |
[
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[
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CO_1119548617847928344678404
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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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"H",
"N",
"O",
"Li",
"P",
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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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MD_1086845055867124744315202
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[]
| null | null | null | -25.48521 | null | 5.665099 | 1.825781 |
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MD_1086845055867124744315202
| 2025-04-17T01:13:40 |
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PO_4251140897786476764613152
| null | null | null |
[
"water_90k_train_51332"
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[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:45 |
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CO_1318685333395284788466240
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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",
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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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C4H4N2O2
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C2H2NO
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A2B2CD
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| 1 |
i-PI
|
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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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[]
| null | null | null | -24.976229 | null | 5.19646 | 1.835229 |
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|
MD_1086845055867124744315202
| 2025-04-16T20:07:30 |
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PO_1053185479773258341086510
| null | null | null |
[
"water_90k_train_75877"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:54 |
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CO_7716759672149330707305548
|
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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{'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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C7H6O3
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C7H6O3
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i-PI
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DFT-PBE-vdW-TS
| null |
[[-0.8184919582245833, -2.8030838905134523, -0.105690551250314], [-1.0874458324716332, -1.205813993085094, -0.9450521382390377], [3.8378665664779894, 0.34429092997910715, 1.501607157442113], [-0.2152025943170295, -0.21242952107918714, 0.06332970578179047], [-1.3662547846180617, -1.256989613512258, 0.2294382406605714], [-1.2360440864998055, -1.1621180909703985, -0.5063201411293816], [-1.0390019553012646, 3.2663686710544853, -0.11140545426699203], [0.8999267655637724, 1.6983774766195712, -0.3672295835585604], [2.252289768828606, 2.2766309029582956, 0.13020496791852826], [-1.381515158001875, 1.2346734777393795, 0.4240124691371005], [-0.642294914417366, -0.26777680242273466, -0.5049340176201841], [-0.6413870109632508, 0.01794252804505667, -0.4941115007548519], [0.5604128308880534, -0.1429082006574654, 0.5947755535544054], [-0.030467576410319257, -0.614567970798536, -0.11847305711630374], [0.4369920005987843, -1.125365254130767, 0.2565046584365201], [0.47061793886797604, -0.047230649226000836, -0.04665630899540359]]
| null |
[]
| null | null | null | -13,487.973355 | null | 4.135527 | 1.763366 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2025-04-16T20:09:11 |
10573120024428272609675092902436675915708300803436504484100929620687432390674665631074347917279122283262735207358232387908366578503381473188817812913741012
|
PO_1057312002442827260967509
| null | null | null |
[
"salicylic_acid_10k_test_849"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:43 |
11645571741591331291114160342743162187812003614933932989621391363679733679614304355240248731378893933769750499315920723578118196544231136712147405217934588
|
CO_1164557174159133129111416
|
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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0.0025279035257639504,
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 | -26.503413 | null | 5.490317 | 1.731387 |
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MD_1086845055867124744315202
| 2025-04-16T20:09:44 |
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PO_3161783064378533738192695
| null | null | null |
[
"water_90k_train_15336"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:48 |
9372393921987114978632334879390448022099085070939745109808974078164894897694678777329774901657778523676736088063075400892537312806904461746974999543138516
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CO_9372393921987114978632334
|
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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1,
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1
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[
3
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2023
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[
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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
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Li27P12S44
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Li27P12S44
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A44B27C12
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[
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[
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[
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.531849, -0.52026, 0.006122], [0.29248, -9.84E-4, -0.111589], [-0.043406, -0.456497, 0.207977], [0.066181, 0.089428, -0.205135], [0.046279, -0.276986, 0.503223], [-0.105396, -0.047586, -0.042547], [-0.750795, -0.375147, -0.88298], [-0.043324, 0.278676, -0.139283], [0.503317, 0.618154, -0.571572], [-0.729297, -0.852467, -0.409996], [0.203109, 0.29039, 0.099339], [-0.025041, 0.119028, -0.232703], [-0.069788, -0.198139, -0.23513], [-0.25104, -0.244098, -0.379317], [-0.054092, -0.540098, -0.763553], [-0.109634, 0.192877, 0.338499], [0.186572, -0.318528, -0.31815], [0.333196, -0.383901, 0.501402], [0.183834, 0.073784, 0.625594], [0.074476, -0.345759, 0.134024], [0.22066, 0.26891, -0.46108], [-0.411175, 0.038668, -0.171677], [-0.105833, -0.136479, -0.069883], [-0.408296, 0.402915, -0.15184], [-0.128073, 0.192384, -0.142005], [0.100352, -0.010174, -8.26E-4], [-0.39054, -0.147362, 0.182915], [-0.993453, 0.579743, -1.704312], [-1.530163, 0.168357, -0.29125], [0.226248, 0.832132, -0.194581], [-0.677858, -2.507636, -0.463162], [0.060153, 0.13976, -0.256484], [-0.246978, -0.217258, 1.501806], [0.16533, -0.752839, -1.600065], [-0.776188, 0.378807, -1.951126], [-0.132472, 0.821732, -0.640209], [-0.003164, 0.765794, 0.276634], [1.525238, -0.042785, 0.228697], [-1.606048, 0.82395, -0.564389], [0.767825, -0.616522, 0.162386], [0.743907, 0.324433, 0.756442], [0.379359, -0.105235, -0.195352], [0.02354, 0.280359, -0.177005], [-0.504887, -0.015973, -0.446449], [0.993891, 0.004257, 0.734919], [-0.075831, -0.05346, -0.020328], [0.381623, 0.432557, -1.112313], [0.253232, -1.363341, 0.078525], [0.277046, -0.239534, 0.049732], [0.497246, 0.46526, 0.748642], [-0.425061, 0.531284, 0.349219], [-0.146057, 0.140939, 0.174355], [-0.076356, 0.643868, 0.511678], [-0.91902, -0.775262, 0.63486], [-0.492001, 0.690093, -1.286872], [0.044331, 0.128099, 1.093206], [0.306119, 0.141234, 0.368059], [-0.008337, -0.551277, 0.545119], [1.326657, 0.77135, 1.233606], [1.031359, 0.272921, -0.243004], [-0.354859, 0.667991, 0.055191], [-0.170417, -0.392291, 0.746273], [-1.105233, -0.003376, -0.065918], [-0.101438, 0.635471, 0.795856], [0.915107, -0.532265, -0.185313], [1.098539, 0.18563, 1.20457], [-0.33121, -0.742482, -0.613173], [0.181711, 0.531426, 0.48511], [0.056797, -0.231392, 0.229914], [-0.341728, 0.225428, -0.560903], [0.104234, -0.803527, 0.404065], [-0.386171, 0.561853, 0.5316], [0.09933, 0.700914, 0.424893], [-0.522723, -1.281169, -0.37486], [0.07002, 0.908465, -0.313958], [0.362332, -1.140328, 0.435051], [-0.347492, 0.594191, -0.141433], [0.327377, 0.194198, 0.376503], [0.789548, 0.387648, 1.417647], [-1.163249, 1.492283, -0.463696], [1.080542, -0.585856, -0.858056], [0.37132, -0.394672, 0.370536], [-0.147298, -0.777264, 0.495555]]
| null |
[]
| null | null | null | -357.573542 | null | 2.638607 | 0.899146 |
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|
MD_1086845055867124744315202
| 2025-04-16T20:08:56 |
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|
PO_4744433572284598990042241
| null | null |
[] |
[
"lips_20k_train_5384",
"lips_2595"
] |
[
"DS_tku3ae1rtxiy_0",
"DS_4pbhjtu62o2d_0"
] | 2023-12-02T01:23:56 |
10965720095944764704666128608423148856690445770645859348928070383531670391987270323184413070402596995401734671432610443823229395958714582211352264157625897
|
CO_1096572009594476470466612
|
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
|
H64O128
|
HO2
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A2B
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| null |
[]
| null | null | null | -25.415308 | null | 4.777807 | 1.907883 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2025-04-16T20:08:05 |
5287137677393114308273285720743646447505038043807370671729261062296518047160699822247550712339946551697062502826413502942555052695997009637697247314082202
|
PO_5287137677393114308273285
| null | null | null |
[
"water_90k_train_74857"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:52 |
2219442278014242918006592470430502702936046278113962948793748899725369932243690309714832894927473196659085376833897661352087909574167929347227297454802898
|
CO_2219442278014242918006592
|
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 | -26.610238 | null | 5.17357 | 1.863615 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2025-04-16T20:09:45 |
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|
PO_6290004097912240849272791
| null | null | null |
[
"water_90k_train_40935"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:30 |
10104393600433023795432017704099502161168819916894668104283329130261376102760077556741965685968064456014064753289790140664316510952819246695563977204407197
|
CO_1010439360043302379543201
|
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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| null |
[]
| null | null | null | -26.147671 | null | 6.133422 | 1.809781 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2025-04-17T00:48:22 |
6470740827171869646265964332607553908587291637939972311335020103207777309528024847362965342043493576963689990921569192076451061271540358396400380244203769
|
PO_6470740827171869646265964
| null | null | null |
[
"water_90k_train_60220"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:30 |
8412340882409954500696280982047799695876030705650125286641562668567580278145508534659216097365494555652064727967948860483331888450354773021136979185959186
|
CO_8412340882409954500696280
|
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 | -25.511072 | null | 6.938856 | 1.972568 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2025-04-17T00:29:58 |
6613137496158522253884170068863832475634120279754152762809174032611782923644152880698614893837364271333478469716815817980863138575219824991740805165641518
|
PO_6613137496158522253884170
| null | null | null |
[
"water_1k_test_4194",
"water_90k_test_4194",
"water_10k_test_4194"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:53 |
2289281121762456583971902518861843835609378422266010945219369065345029600616536881799640731281197499022246117022161356575116507319526565461829710778968274
|
CO_2289281121762456583971902
|
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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[[-0.7465754872528267, 1.0309811173634988, 1.1862795775173929], [-0.6954071881694952, 1.2737964103491377, 1.2975628932017238], [0.8362856604469879, 0.5669277488038877, -1.374227594577338], [1.7556402105812718, -1.6901825171884526, 0.24605154483824251], [0.41928190546810723, 4.643905318321656, -1.0017666915700454], [0.4719301254057901, 0.18474105280105144, -0.377574802941819], [-0.9042051727815624, -1.8398440920508747, 0.8986663224028093], [-0.5168964924206289, 0.21033246009520884, -0.47824751110245534], [0.4189124005388452, -1.0276565002305467, -1.8014428199495738], [1.2042264797196105, -0.008142938914010708, 0.8330474740494878], [-1.8515962287818115, -0.4828276760303332, 0.1558035552985274], [-0.8606144073772755, 0.40248979297477705, 2.824213411044832], [1.1272701748242862, -0.8952433428653327, -2.05629574349991], [0.9897910947559856, 0.8388268893523517, -1.0869386639576297], [0.15711319054066852, 0.42313062941006563, -0.5096405004535514], [-0.5536979776590363, 1.0392294719872703, -0.23367864999058233], [0.1401320423079564, -0.6108866470374951, -0.07535970845393337], [-0.5703800351084038, -0.5079314523430692, 0.4627902643585749], [-0.6067540153772313, -1.1983570498450684, 0.715286834567469], [-1.3013671332531647, -1.4654830205640799, -1.2763803086321803], [1.0869108535919167, -0.8878056543896439, 1.651851117849952]]
| null |
[]
| null | null | null | -17,637.692147 | null | 4.769192 | 1.825353 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2025-04-17T01:13:01 |
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|
PO_1147413369238854532377185
| null | null | null |
[
"aspirin_10k_train_5473"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:44 |
4557216484407772644020519905077296919400342293034120165172959508174329623982938043021339831818559768637281173223562295287837094871144728672243174961520447
|
CO_4557216484407772644020519
|
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
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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
|
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 | -26.231647 | null | 5.864415 | 1.897001 |
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MD_1086845055867124744315202
| 2025-04-17T01:13:40 |
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PO_1184554026058607664034406
| null | null | null |
[
"water_90k_train_15131"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:48 |
10926943223299488107685598431646226955404861207710303246253288458581827037147164725633020692408651684797778267389395423549042311789225359203666977457279387
|
CO_1092694322329948810768559
|
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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[
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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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H64O128
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HO2
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A2B
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| null |
[]
| null | null | null | -25.492189 | null | 5.535362 | 1.831493 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2025-04-17T01:13:01 |
12309973038321930561388805687535273116894578188801975518339443439801348397477418945627890900808881901812527482081138828984727684577453349950139294607353105
|
PO_1230997303832193056138880
| null | null | null |
[
"water_90k_train_537",
"water_10k_train_6086"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:43 |
9937974409052484953975658577374286233582193793480118269753900888703673805850800444659134244079744766197606958969632704051117844610028831714224878252393963
|
CO_9937974409052484953975658
|
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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[
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| null |
[]
| null | null | null | -26.45194 | null | 5.882367 | 1.731107 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2025-04-17T01:09:01 |
2449077164557691257827582302405675103445057287514069763216652449037571096023849977459903149192878249030949389595652210857213968406106706910929876018726974
|
PO_2449077164557691257827582
| null | null | null |
[
"water_90k_train_44547"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:35 |
4759123363150333158500061501804098126024954909947787839721499327089248627661018989850582387147774866787381442282992435319000741234257007115870167514136527
|
CO_4759123363150333158500061
|
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
|
[
3,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
"Li",
"P",
"S"
] |
[
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | 3 | 83 |
[
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],
[
0.023363077,
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]
] |
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true,
true,
true
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -357.556484 | null | 2.446897 | 0.935811 |
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|
MD_1086845055867124744315202
| 2025-04-17T01:17:28 |
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|
PO_2748483308783682309754670
| null | null |
[] |
[
"lips_20k_test_638",
"lips_2677"
] |
[
"DS_tku3ae1rtxiy_0",
"DS_4pbhjtu62o2d_0"
] | 2023-12-02T01:23:45 |
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|
CO_1240434820735032616394288
|
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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0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
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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
|
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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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 | null | -26.094931 | null | 5.459265 | 1.828948 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2025-04-17T01:14:40 |
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|
PO_4811409559163972765780587
| null | null | null |
[
"water_90k_train_7237"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:36 |
31531198073136799612413437774828671542238840297919259986566317728283116568742384385259617361483043911416025174906303201191615444754269750823872519821423
|
CO_3153119807313679961241343
|
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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true,
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.454667, 0.395482, 0.024541], [0.350652, -0.326892, -0.215569], [-0.135284, 0.347121, 0.425078], [-0.279135, 0.195404, 0.108144], [-0.152086, 0.196101, 0.102049], [0.268231, -0.122318, 0.181187], [0.036386, 0.040031, 0.318623], [0.023576, -0.148907, 0.048202], [0.029381, 0.30092, -0.150849], [0.084253, -0.65708, -0.321597], [-0.394409, -0.399201, -0.108387], [0.078128, -0.672963, -0.069547], [0.247167, -0.172604, 0.755594], [0.345237, 1.034739, 0.692318], [-0.207281, -0.130155, 0.25571], [-0.092785, -0.215992, -0.106782], [-0.094249, -0.583079, 0.299896], [0.045228, 0.114011, 0.212159], [0.008422, 0.366383, -0.061107], [-0.459763, -0.087436, -0.340657], [0.490674, 0.347534, -0.063607], [0.040822, 0.081292, 0.100753], [-0.073981, 0.370106, -0.044457], [0.71909, -0.094506, 0.163367], [-0.287327, -0.243036, 0.055489], [0.173605, 0.404068, 0.238311], [0.047986, 0.076521, -0.229167], [-0.937244, -0.61413, 2.380546], [-0.835484, -0.508489, 1.332715], [-1.183038, 1.160379, -0.683433], [-0.321513, 0.873286, 0.38805], [1.151246, 0.356063, -0.145586], [-0.606841, -0.608685, 0.298023], [-0.551107, -1.419902, -1.669436], [-1.324874, 0.128128, 1.144153], [-0.127187, 0.529903, 0.034535], [0.648403, 0.364684, -2.874023], [0.219112, 0.112317, 0.331547], [-0.389601, -0.00861, -0.730513], [0.116398, 0.490143, -0.012908], [0.068547, 0.812398, -0.793328], [0.423209, -0.313132, -0.616685], [0.178123, 0.060962, -0.047814], [-0.386484, -0.926606, -1.069137], [0.131034, -0.073935, -0.227069], [-0.169177, 0.011543, 1.221016], [-1.14563, 0.233068, 0.624623], [0.478923, 0.527933, -0.467038], [0.120268, 0.320867, 0.68771], [1.352904, -0.32677, -0.720646], [0.568574, -1.082264, -0.616855], [0.433692, -1.454282, 0.381621], [-0.486875, 0.772568, -0.481774], [0.221552, -0.69324, -0.236633], [0.153685, -0.015479, 0.077671], [1.246391, 1.177039, 0.480218], [0.577804, 0.915222, 0.584811], [-0.456676, -0.152465, -0.642607], [0.071215, -0.009619, -0.223553], [-1.372077, -0.112463, 0.638055], [0.327088, -0.402311, -0.956639], [-0.357066, 0.976921, 0.408379], [0.109646, -0.619958, -0.13257], [0.298429, 0.008051, 0.114541], [-0.423893, 0.545231, -0.173794], [-0.21555, 0.082924, -0.251541], [0.074512, 0.32354, 0.053438], [0.639346, -0.144932, 0.763649], [0.387653, -0.186134, -1.086286], [1.012233, -0.981267, 1.132258], [0.237613, -0.897454, 0.692008], [-1.009117, 0.889977, 0.539127], [-0.195195, -0.313428, 0.46024], [0.032841, -0.4832, 7.89E-4], [0.601704, 0.347483, 0.8813], [0.177038, -0.720339, -1.638814], [-0.286596, -0.291075, 1.605659], [0.068772, -0.036166, -2.00462], [-0.123097, 0.002239, -1.063022], [0.393612, 0.191279, 0.417157], [0.405237, 0.049113, -0.202737], [-0.746467, 0.209305, -0.07159], [-0.549431, 0.509048, -0.104954]]
| null |
[]
| null | null | null | -357.81239 | null | 2.968742 | 0.892706 |
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|
MD_1086845055867124744315202
| 2025-04-17T01:13:40 |
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|
PO_5837827713351461050847687
| null | null |
[] |
[
"lips_24359",
"lips_20k_train_15745"
] |
[
"DS_4pbhjtu62o2d_0",
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T05:05:31 |
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|
CO_1287509364797617936673293
|
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
|
H64O128
|
HO2
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A2B
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MD_1086845055867124744315202
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[
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CO_1162007995830805447825076
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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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MD_1086845055867124744315202
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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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"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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true,
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true
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.353657, -0.452514, 0.160559], [0.314495, -0.078058, -0.029194], [-0.154241, -0.077717, -0.572586], [0.203189, 0.536844, -0.09814], [-0.126773, 0.134109, 0.0452], [-0.427481, -0.097697, 0.495267], [0.544343, -0.056038, 0.001736], [0.174714, -0.280616, -0.024864], [-0.190953, 0.025713, 0.150757], [0.038783, -0.194454, -0.550881], [0.105682, -0.651564, 0.170163], [0.390313, -0.128221, 0.228277], [-0.085231, -0.150371, 0.247814], [0.236793, 0.009654, 0.494124], [0.158845, 0.37908, 0.275559], [-0.507853, 0.528028, -0.543372], [0.575716, 0.030084, 0.183446], [-0.1135, -0.635324, 0.398598], [0.180299, -0.121307, 0.015112], [0.100355, -0.327683, 0.663299], [-0.049596, -0.03064, 0.196664], [0.132108, 0.133817, -0.351071], [-0.062504, -0.065193, 0.070482], [0.036351, 0.064788, 0.184913], [-0.336363, 0.708432, 0.008385], [-0.040397, -0.073448, -0.137903], [0.146536, 0.273483, -0.236859], [-0.079581, 0.221833, -0.710407], [0.868098, -1.752435, -1.076187], [1.014365, 0.625505, 0.096021], [-0.223285, -0.296849, -1.186039], [-1.055976, -1.218691, 0.250417], [0.446761, 0.709653, 0.349742], [0.693234, 0.203057, 0.520059], [0.931085, -2.304113, 1.453261], [0.584688, -0.180253, 2.185065], [-2.31694, 0.563321, 1.679737], [-0.699182, 0.41864, 0.549303], [-1.055435, 1.451388, 0.105946], [-1.230003, -0.012477, 0.07626], [-0.691487, 0.505532, 0.674433], [0.12721, 0.134244, 0.096714], [-0.9581, 0.313565, -0.091118], [-0.020345, -0.302294, -0.525613], [0.061718, -0.135256, 0.510065], [0.355248, -1.232391, 0.415721], [0.125141, 0.035369, 0.982612], [-0.296314, -0.340418, -0.543834], [0.992112, 2.259915, 0.798173], [0.561922, -0.215359, 0.378453], [-0.210922, 0.169769, -0.039663], [-0.787915, 0.322868, -1.214143], [0.049258, -0.303145, 0.459408], [-0.108186, 0.019827, 0.455905], [0.465605, 0.475028, -0.122596], [-0.323621, -0.082315, -0.060195], [0.204493, -0.772504, 0.086695], [-1.158849, 0.235004, -0.737122], [-0.341718, -0.498265, -0.155495], [0.730542, -0.328943, -0.018136], [-0.643987, -0.109823, 0.217167], [-0.431609, -0.068004, -0.947387], [-0.016251, 0.297986, -1.387075], [-1.120098, -0.016891, -0.731781], [-0.4808, 1.785421, -1.60891], [-0.038353, -0.237714, -0.361706], [0.728481, 0.742194, -0.466024], [-0.213003, -0.037601, -0.713349], [-0.598871, -0.136302, 0.118131], [-0.525989, 0.803385, -0.131431], [-0.299928, 0.297454, -0.057503], [1.431243, 0.12571, -0.428083], [2.114177, -0.497947, -0.413309], [0.361858, 0.434802, -0.099794], [-0.08134, -0.805698, -0.063751], [-0.146119, -0.024672, -1.332217], [0.978334, -0.480969, -0.044942], [0.387905, 0.308009, 0.651342], [-0.402012, 0.458831, -0.352173], [-0.167304, -0.24408, 0.150315], [0.542367, -0.343021, 0.487792], [0.387546, 0.022903, 0.122642], [0.681017, -0.3689, 0.297529]]
| null |
[]
| null | null | null | -357.541677 | null | 2.916686 | 0.885567 |
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|
MD_1086845055867124744315202
| 2025-04-16T20:08:27 |
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|
PO_1334611060529447492150539
| null | null |
[] |
[
"lips_11014",
"lips_20k_train_12191"
] |
[
"DS_4pbhjtu62o2d_0",
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T05:05:27 |
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|
CO_8073643699282694450889937
|
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
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C7H6O3
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C7H6O3
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A7B6C3
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[
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[
true,
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true
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[
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| 1 |
i-PI
|
DFT-PBE-vdW-TS
| null |
[[3.1358240215305155, -0.246034261849298, -0.8356770623907291], [-0.7364040263707025, -1.1746668654117634, 0.7365293261911439], [-0.3092519247271051, 1.0213062677323228, -0.06274408920946577], [0.45459243665676874, -0.08783886954825064, -0.5664449551656566], [1.1611750346250533, 0.43504874570565055, -0.7711167071685107], [-1.9107048056484504, -0.3292510804543058, -0.524612873184248], [1.3518820629988846, -1.8766154900460543, 0.4096571335901088], [-0.4516730586664463, -0.24947866729664153, -0.5376409562109535], [-0.2253304713865341, 0.6629595058549815, 0.40901132173012766], [2.52191121909092, 1.5087843620986408, 1.2342534870306647], [-1.0289888911908425, -0.6723632067157679, 0.7047521395110327], [-0.3125637352342833, 0.19352974836233783, 0.5044488522217124], [-0.09808867263606497, 0.08181703213092568, 0.08695381075985247], [-0.7633138308421102, 0.978458958036829, 0.16146966666308663], [-0.7970679372489284, 0.858804722586662, -0.08266287255160243], [-1.9919974209506737, -1.1044609011862707, -0.8661762218165584]]
| null |
[]
| null | null | null | -13,487.774052 | null | 3.254579 | 1.515294 |
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|
MD_1086845055867124744315202
| 2025-04-16T20:09:52 |
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|
PO_4600203872508617477655512
| null | null | null |
[
"salicylic_acid_10k_test_4716"
] |
[
"DS_tku3ae1rtxiy_0"
] | 2023-12-02T01:23:45 |
163897228342700256648491929787739194926710189954339402930511206498151987537657551157102715758945087272190967165754874683871693439940672031839452084709550
|
CO_1638972283427002566484919
|
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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[
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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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