chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
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| 2023-12-02T01:23:44 | 12444120308224231123064735145377042824307424548466753437263577428992129065023606030528757641045008650475486217045939242769673805200496079526160731420241118 | CO_1244412030822423112306473 | Forces_are_not_enough | [
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"Wujie Wang",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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]
| [
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"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T05:05:28 | 3074332676705108925358983033758040075684380571672326200111244187469423257971114123835247388732053965049571741533261025668420321430019405300172421272879744 | 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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| [
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| 2023-12-02T01:23:57 | 12517693606046393861097703160615217030405558051721869002339422420482686140607222774848025816400400374549139926764087197767676396561908710789837960254709977 | CO_1251769360604639386109770 | Forces_are_not_enough | [
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"Wujie Wang",
"Tian Xie",
"Sinan Keten",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T01:23:48 | 5620105294771200813780654471284992598266096916730322172778434964254911474264473683722092971240491843090952683057854716846620720630591070243619457016345916 | CO_5620105294771200813780654 | Forces_are_not_enough | [
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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4240608191408780935988350635050123978535535417625031423149156787271189984801866669362661720070831354670325352886618331763229214704946543489470904035614853 | PO_4240608191408780935988350 | null | null | null | [
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| [
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| 2023-12-02T01:23:54 | 6152591951198639165462455285526578028337529995671036355361527188062851160040607860768774990200831776303042784054798475818231640512947198823619785321133171 | CO_6152591951198639165462455 | Forces_are_not_enough | [
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"Wujie Wang",
"Tian Xie",
"Sinan Keten",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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"Wujie Wang",
"Tian Xie",
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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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| [
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| 2023-12-02T01:23:46 | 2053902373809414934175270382855495953531374400526300768120786143114939961503617011998051073570601015050194696810688544206890790647429196440929203381298093 | CO_2053902373809414934175270 | Forces_are_not_enough | [
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"Wujie Wang",
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"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| [
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| 2023-12-02T01:23:47 | 6242556397671321421350288665284800832094758418225349373424926153027356220122982881557110806099257244556661008377589918264279352378713585998195855018751432 | CO_6242556397671321421350288 | Forces_are_not_enough | [
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| 2023-12-02T01:23:57 | 9373318407947699991074752319748113876455482453241392686629840567651689561667048774701881908346593843439108392592977061619115051907121138616448338611059683 | CO_9373318407947699991074752 | Forces_are_not_enough | [
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9476126394680695548966834714955028961329251371886507775858736915261307667658092945561398325659800473603815533993110605888436768282526688861795002336957915 | 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
]
]
| [
3
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| 2023 | [
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0.5502403341079531,
0.028440052221431034,
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]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
C6H6 | CH | AB | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.5,
0.5
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| 2 | 12 | [
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[
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[
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| [
true,
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| [
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| 2023-12-02T01:23:46 | 11927460325778757398901116167885399341882804576934975538390011317461695762538885029049337946315156839882294963777995187299008783072260788492820585327806578 | CO_1192746032577875739890111 | Forces_are_not_enough | [
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T01:23:40 | 7874484716631561430118016450380792688131490456722811022773917871347634014932698269755677620506940521083737282810755349146464662521299628631001587987640546 | CO_7874484716631561430118016 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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"N",
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"Li",
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| 2023-12-02T01:23:56 | 7841022543415255761924752104948609838779524183550022007960721011064014164463544074019608447249495735159543154196799828338679617041311473445811003846993289 | CO_7841022543415255761924752 | Forces_are_not_enough | [
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| [
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| 2023-12-02T01:50:56 | 904070188152979252164880645807506433876117530676862547731624568320406772170555380529860056111199137962377743583742237151184646391513385222235151340260941 | CO_9040701881529792521648806 | Forces_are_not_enough | [
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"Wujie Wang",
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"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| [
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| 2023-12-02T01:23:47 | 8544688712739884445029596427269949574535278745431696189455982803231943660381678340404423944613932791887214755274817734822684018153081932267696843401372631 | CO_8544688712739884445029596 | Forces_are_not_enough | [
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"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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"Li",
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| [
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| 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",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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802088713130456601170063879391526332758000040188645742915469240688201214907487063711947606307355221262961525604445426457480011698698171468062562085657731 | PO_8020887131304566011700638 | null | null | null | [
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| [
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| 2023-12-02T01:23:51 | 6162587127988541375529181648328048754686724665666296094548596316290268941672653032177207708826234012852783398939986613817741686681829057631030862842117742 | CO_6162587127988541375529181 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T01:23:37 | 2611884607604233872693032476590433536993064355946722570566523153330835732966142078110298250080151789579506233322920649028496613276945533994745846431706439 | CO_2611884607604233872693032 | Forces_are_not_enough | [
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"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T05:05:29 | 10391633497373148608103258947435174388253190690872043865708242921453165318695450075313359462061868047309222947611219604975466596477244700034132648255657693 | CO_1039163349737314860810325 | 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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"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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| 2023-12-02T01:23:43 | 13286258776412790933347757889379918609587467833175803974181186286570296861338630622696642314515519772082031419366830527782280670543874042286186669128178598 | CO_1328625877641279093334775 | Forces_are_not_enough | [
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"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| [
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| 2023-12-02T01:23:39 | 2417937798568970041687239223688234304266520516106969938653886472770487605855685297312419833815673272589643115401261843778127421368870560826050304146764204 | CO_2417937798568970041687239 | Forces_are_not_enough | [
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"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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"Li",
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| 2023-12-02T05:05:27 | 4831043766864587113304264465577896368414607830934156312797680227001159951387973916702623083751352350479901334734855269509982648914849380657538016747865803 | CO_4831043766864587113304264 | Forces_are_not_enough | [
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| 2023-12-02T01:23:55 | 8636993036066788598616284156578913421684456502583692368504612653337952461897778709180440318856581084248241861383409538900717422866349344673365374030367419 | CO_8636993036066788598616284 | Forces_are_not_enough | [
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| [
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| 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",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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3763842448683169805076298484636445807573394763534983387522915206193067236752510459564307295266434202039212550643124183685462806379280891017310875793008907 | PO_3763842448683169805076298 | null | null | null | [
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| [
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| 2023-12-02T01:23:27 | 8616964340780660078272263946879916744187726362266483616890050299980515227671491732475376962322803759069440653292193107806532707359873268369049146236663607 | 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"
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T01:23:26 | 2427502455405503035203993078326357548681430008133010271966443957714027447027142293903991256884298721434165764760857178765268816428928831520949022521190589 | CO_2427502455405503035203993 | Forces_are_not_enough | [
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"Wujie Wang",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T01:23:47 | 114734518120184742962400744955406125750925989365976373576198350797612820289476209125811338377201570920380593931808334684833641448623932120811804804158369 | CO_1147345181201847429624007 | 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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"O",
"Li",
"P",
"S"
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| [
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"lips_20497"
]
| [
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"DS_4pbhjtu62o2d_0"
]
| 2023-12-02T01:23:48 | 5880065844267328486777422156288501322227104044138334571119980095419347507250093931963740161624730808145922335786424924590079826740970257783260419965819674 | CO_5880065844267328486777422 | 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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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| [
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| 2023-12-02T05:05:29 | 10054629609206064500977363894846775652824628492115865931016094906388748105996141647243338456491818138616640509623980217923390735139835165352663721518690460 | CO_1005462960920606450097736 | Forces_are_not_enough | [
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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2749838333380759762872526409562401734496913015746696602368007486384040965999936936851890136728190643358856585312344420590281158658778149061833098728904417 | PO_2749838333380759762872526 | null | null | null | [
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| [
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| 2023-12-02T01:23:33 | 9460308993668706101129048654656455252120884468968594519994842669114312183519199452051215386275452271252273323917638760952758135017116664692933703190812791 | CO_9460308993668706101129048 | Forces_are_not_enough | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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4508491475886958295541569366956780471713995512292194078035232093116484286743596352813755946380435908240960922506751142702881006794262863801367588630381615 | PO_4508491475886958295541569 | null | null | null | [
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| [
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| 2023-12-02T01:23:40 | 9369834306823802882689061442964400144729915393194023155320349296369652212590628551053514940522466069048637220174990854845935266853011759175927059761386387 | CO_9369834306823802882689061 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T01:23:41 | 9175795005828639398284081268491163957279670126021920553862797181099521492145664284430079304020289408892860911262887735876496194155204646910151790578916283 | CO_9175795005828639398284081 | Forces_are_not_enough | [
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"Wujie Wang",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T01:23:43 | 2940549645477699808980846064640725538483587081257487831275088019599534164634142272207197890176135893043828262234272354934765071342579186995864745872134731 | CO_2940549645477699808980846 | Forces_are_not_enough | [
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"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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"Li",
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| [
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| [
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| 2023-12-02T01:23:45 | 11195486178479283446784045331341805581123242044955264473799627977202329596370387882571440970060363762275555766787080782901464855827313024468138984174784196 | CO_1119548617847928344678404 | Forces_are_not_enough | [
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"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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"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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| [
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| 2023-12-02T01:23:39 | 7020892055216395190869025144152328999252362880729376388460879365315756070917729171860273410386444558306472238576491564231607909885172628558718886464473812 | CO_7020892055216395190869025 | Forces_are_not_enough | [
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"Wujie Wang",
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"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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"Li",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 2023-12-02T01:23:39 | 3003386502205681471542449307629422741210550386344194155855251106066599664692938265503898510216513791517265698946128533858355405787619163178140402730360344 | CO_3003386502205681471542449 | Forces_are_not_enough | [
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"Wujie Wang",
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"Sinan Keten",
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]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| 2023-12-02T01:23:35 | 5205500541884666950881481988936764937900989442264902840726677108809175191131622157675742219717863840357165858429018012687899637734581420821723437201196721 | CO_5205500541884666950881481 | Forces_are_not_enough | [
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"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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"Li",
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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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3161783064378533738192695833220905162563824692476354369647155053749867760256640988406918143954499285647858344931414668999278741811355163244290159933725603 | PO_3161783064378533738192695 | null | null | null | [
"water_90k_train_15336"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:48 | 9372393921987114978632334879390448022099085070939745109808974078164894897694678777329774901657778523676736088063075400892537312806904461746974999543138516 | 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 | [
[
1,
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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 | 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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| [
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| [
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| 3 | 83 | [
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| [
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| [
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| 2023-12-02T01:23:56 | 10965720095944764704666128608423148856690445770645859348928070383531670391987270323184413070402596995401734671432610443823229395958714582211352264157625897 | CO_1096572009594476470466612 | Forces_are_not_enough | [
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"Wujie Wang",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T01:23:52 | 2219442278014242918006592470430502702936046278113962948793748899725369932243690309714832894927473196659085376833897661352087909574167929347227297454802898 | CO_2219442278014242918006592 | Forces_are_not_enough | [
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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6290004097912240849272791141267314186194350920684449359071967493757334060222411212590644309386012272747859150861134843604542485426568566092808278207645907 | PO_6290004097912240849272791 | null | null | null | [
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| [
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| 2023-12-02T01:23:30 | 10104393600433023795432017704099502161168819916894668104283329130261376102760077556741965685968064456014064753289790140664316510952819246695563977204407197 | CO_1010439360043302379543201 | Forces_are_not_enough | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T01:23:40 | 7134319365498198247222794615168386214132420165544192825118233792841288224384039389938561051788481077419310062585821482560702770982283393950181817740825176 | CO_7134319365498198247222794 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| 2023-12-02T01:23:30 | 8412340882409954500696280982047799695876030705650125286641562668567580278145508534659216097365494555652064727967948860483331888450354773021136979185959186 | CO_8412340882409954500696280 | Forces_are_not_enough | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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6613137496158522253884170068863832475634120279754152762809174032611782923644152880698614893837364271333478469716815817980863138575219824991740805165641518 | PO_6613137496158522253884170 | null | null | null | [
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"water_90k_test_4194",
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| [
"DS_tku3ae1rtxiy_0"
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| 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",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T01:23:49 | 3701515551609205162175987133382440998421320121121368858620552517625761799702727349835699352911015135658685718737886483989190745358234915503180859439692401 | CO_3701515551609205162175987 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| [
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| 2023-12-02T01:23:48 | 10926943223299488107685598431646226955404861207710303246253288458581827037147164725633020692408651684797778267389395423549042311789225359203666977457279387 | CO_1092694322329948810768559 | Forces_are_not_enough | [
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| 2023-12-02T01:23:43 | 9937974409052484953975658577374286233582193793480118269753900888703673805850800444659134244079744766197606958969632704051117844610028831714224878252393963 | CO_9937974409052484953975658 | Forces_are_not_enough | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T01:23:53 | 10094400832762900479166736481384561770021296606570349633803176932983106911623601288873946499794575314125859046458948111020816139619590907579656475556303108 | CO_1009440083276290047916673 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| [
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| 2023-12-02T01:23:42 | 6397243558633847004857825016701400306667455289404524976442674049528959893570796217914876152732806991420202984225392406718663908394884868147338296268461230 | CO_6397243558633847004857825 | 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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"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| [
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| 2023-12-02T01:50:56 | 7818152876331160977423224389337070385308012787546166126095427849281457559019691488959855416075937074295918343335425565022123380996552325778557464979805129 | CO_7818152876331160977423224 | Forces_are_not_enough | [
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"Wujie Wang",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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4811409559163972765780587452183103602628900577395687228519294503239950200870475801175865756344428859828066810958288988618991668502646076704861237596391001 | PO_4811409559163972765780587 | null | null | null | [
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| [
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| 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"
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| [
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| 2023-12-02T05:05:31 | 12875093647976179366732933330321246521132228329165176088604504030389063788133042073121897531693648416813068742813268099304490696488063794549916143642994473 | CO_1287509364797617936673293 | Forces_are_not_enough | [
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T01:23:57 | 4975294366135092536291122861416811272817024838819660799827841041459372999291439124574713934398740516324467810132395113127576139024428895513158004814529145 | CO_4975294366135092536291122 | Forces_are_not_enough | [
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"Wujie Wang",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T01:23:41 | 12375781906087176556774254692294540196976933369734071716813433942778056542317467647431517937807287816958674251702573197225876351526650188086302400178622931 | CO_1237578190608717655677425 | 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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"N",
"O",
"Li",
"P",
"S"
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| [
"lips_11014",
"lips_20k_train_12191"
]
| [
"DS_4pbhjtu62o2d_0",
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T05:05:27 | 8073643699282694450889937739696381869298591671703288779769401407867336149898086614249782482362505076605965746136776249936084609254568534101712729948145136 | 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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| 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 |
C7H6O3 | C7H6O3 | A7B6C3 | [
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| [
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| [
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| 3 | 9525362737156155925498236140709428165456857779254015212757233857012727902774121139153851077803107211956757665322592787469708407529453139020430342184384974 | 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 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:09:52 | 4600203872508617477655512829135670033769190785400772444038539192369581735272046099826686334448812833507208603861605069727322786104568072952878529955614363 | 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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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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