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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| [
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| 2023-12-02T01:23:38 | 5916823073610748666738593644613049159603469773852482970415094763619309203395217863037608401988097005711952651534170320300621948783285617266893912354479077 | CO_5916823073610748666738593 | 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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| 3 | 9460481042064365698965798083323263238235741788619409774612095083682795955101002462599189600575447610792534980438706677566602495503503151698956408906018735 | 1 | VASP | DFT-PBE | null | [[-0.219526, 0.207688, 0.033116], [-0.086593, -0.103647, 0.377889], [-0.231929, 0.284635, -0.167581], [-0.188215, 0.332061, -0.199334], [-0.269544, -0.305067, 0.189181], [-0.150758, 0.086091, -0.360641], [-0.056986, -0.284459, -0.016088], [-0.483677, 0.387793, 0.004993], [-0.251265, 0.16073, 0.380188], [-0.084143, 0.533892, 0.344061], [-0.19181, 0.262251, -0.471472], [-0.641383, -0.465138, -0.323797], [0.056887, 0.008602, -0.757225], [0.139551, 0.300163, 0.380567], [-0.266814, -0.624059, -0.101655], [0.314417, -0.72917, -0.441502], [-1.471738, 0.284341, -0.148104], [0.084634, -0.348828, 0.384697], [0.0595, -0.230208, 0.122137], [-0.158562, -0.080564, 0.130611], [-0.175992, 0.171135, 0.328903], [0.094938, 0.31968, -0.258863], [0.028576, -1.101101, -0.343269], [-0.111046, 0.06451, -0.1204], [-0.264798, -0.309503, 0.172484], [-0.032148, -0.009699, 0.655346], [0.28495, -0.109383, 0.189222], [0.611137, 0.053143, -0.991439], [-1.630641, -1.071982, -1.353956], [-0.956684, -0.036758, 1.206385], [0.012374, -0.656609, -0.436356], [-0.961427, -1.539788, -1.102616], [-0.305873, -0.253567, -0.701112], [1.919497, 0.427026, 2.095616], [-0.112271, -0.810964, -0.61106], [0.782693, -0.993903, 0.236785], [1.520853, 0.53112, 1.305164], [0.517023, 0.280567, -2.894401], [-1.222751, -2.465598, -0.556791], [1.276048, 0.529039, 0.416564], [1.393873, 0.049127, -0.20052], [-0.667352, 0.141144, -0.670168], [-0.154026, 1.20361, 0.63634], [0.291586, -0.677706, 1.945695], [1.163429, 0.618999, 0.219844], [0.097304, -0.366293, -0.636263], [-0.343759, -0.714236, 0.852797], [-0.576718, 0.436249, 0.878859], [0.522059, -0.109476, 0.365996], [0.112945, -0.193082, -0.611019], [0.278487, 0.385811, -0.07903], [0.430909, 0.551768, -0.277036], [-0.624366, -0.18751, -0.246054], [0.387416, -0.461235, 0.064903], [0.138274, -0.034306, -0.128051], [-0.035825, 0.277717, -0.027891], [-1.21642, -0.930319, -1.29618], [0.343621, 0.513177, -0.430398], [0.310787, 0.981871, 0.370574], [0.229875, 1.641432, 0.669875], [-0.621954, -0.0793, -0.002944], [-0.983866, 0.151063, 0.382365], [0.063733, 0.260972, -0.455418], [0.179091, -1.039123, 0.609389], [0.572176, -0.455002, 0.08029], [1.014319, 0.234404, 1.032903], [0.44864, 0.490954, 0.884712], [0.688652, 0.546537, -0.813105], [-0.39326, 0.303333, 0.692586], [-0.743417, 0.780977, -0.225874], [0.459577, -0.045124, 0.472706], [-0.604978, 0.268378, 0.535711], [-1.877803, 0.073245, 0.255566], [-0.149611, 0.46995, -0.293131], [0.452547, 1.261567, 0.322267], [0.504113, -0.233764, -0.744809], [0.199066, 0.490776, -1.401886], [1.284536, -0.147128, 0.888533], [0.402267, 0.813387, 0.271776], [0.150361, -1.444209, -0.195647], [0.114784, 0.100165, -0.512601], [0.330604, 0.40236, 0.01713], [-0.743149, 0.976497, 0.205098]] | null | [] | null | null | null | -357.372742 | null | 2.953572 | 0.990666 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T00:26:39 | 11044009818550046867713832550414151474571164119981272639884450054491730930528695803251203667439582718207015236225648959799099219862031418855523642763592286 | PO_1104400981855004686771383 | null | null | []
| [
"lips_13812",
"lips_20k_train_13215"
]
| [
"DS_4pbhjtu62o2d_0",
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T05:05:31 | 10939587938158090756097898552566688784838881182452798440434096689165564636812922523171724310466054775741120249849191556132169059259616946378620788431484572 | CO_1093958793815809075609789 | 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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]
| [
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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 | [
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1,
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| [
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| [
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| [
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| [
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| 2023-12-02T05:05:27 | 7057717640771939872635914576786164198533051088852993441919091672415096350486631772931124006687254519219010814388176201270609143189279196497416895150200567 | CO_7057717640771939872635914 | 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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| 2023-12-02T01:23:49 | 624448535682920759760978328888089002747668420361641557285795318049491083552405923615928559767094526274143621424023379543193459741736651533437612434931551 | CO_6244485356829207597609783 | 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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| [
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| 2023-12-02T01:23:46 | 6437191319397601538813740432352989769898557090995211715674885565602855801783428897983887707262887604963322265392613631579945361169576321984910046400551125 | CO_6437191319397601538813740 | Forces_are_not_enough | [
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"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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"Li",
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]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| [
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| 2023-12-02T01:23:46 | 4590408798330751719711968949885182433284355038336599602448532277887819524896823371796552111510696188464030781541007627560694266089361068917653668719591155 | CO_4590408798330751719711968 | 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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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| [
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| 2023-12-02T01:23:41 | 6164757198737545764259604256750347383704345565074853227784313309958954640238974561081557867633888918996529201518673967841691323791922243985543055299729410 | CO_6164757198737545764259604 | Forces_are_not_enough | [
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| 2023-12-02T01:23:43 | 7388688786307226075265245884160946507075534213412530915025798936834377913656145871096681032834086667449106226079831843149272130074382941040558944794819641 | CO_7388688786307226075265245 | 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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4032705108568080754947948560022335346740121003932996560109165075308395892770831044968662592591200935944935577052967822709964948667943662782895277527118217 | PO_4032705108568080754947948 | null | null | null | [
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| [
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| 2023-12-02T01:23:52 | 4519756400757175212661747048182839654695703628356566150311399431871662439371722450117195444312933769144962226200020321325762192118720481714043365116301320 | CO_4519756400757175212661747 | 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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| 2023-12-02T01:23:40 | 5032604556035770219011126392295797752570489498420315711649080515749861328638211531275858450402874696339475508413129545587599462695417443457464929844053762 | CO_5032604556035770219011126 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"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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2095742135897403213356809502261134362005622561343771945120519322226268418260347204266220206209301111560029110636775586870013187355431142504749453965710582 | PO_2095742135897403213356809 | null | null | null | [
"water_90k_train_26181"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:36 | 7380759281728314673294718844767365284304888488498464995145821175567636976964121608685077475183868780407837878111111973766553312723164945264640412144166752 | CO_7380759281728314673294718 | 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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| 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 |
C6H12N2O2 | C3H6NO | A6B3CD | [
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| [
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| [
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| 4 | 22 | [
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| [
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| 2023-12-02T01:23:43 | 2789018926091499023472193164689284045072573505517430737729514517778049954824482931779910834574356764675624552180172274979718627962966860273293553220750332 | CO_2789018926091499023472193 | Forces_are_not_enough | [
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| [
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| 2023-12-02T01:23:49 | 11982149966613138798783470212251344105777264971389909304759297346120236297752645981023138447000167556766367205328588426558539977233320977558551877129724998 | CO_1198214996661313879878347 | 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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| 2023-12-02T01:23:49 | 5223134707670706411633282441024985177038771743357243821759719475582080203622077849296651496648273807226929828104643748281683580693023607142958251938079718 | CO_5223134707670706411633282 | 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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3087505479209059513616431177896929398258016371665282964493521693236409886221532191055809081051356716701677152048028641448620494814595701399310089614894504 | PO_3087505479209059513616431 | null | null | null | [
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| [
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| 2023-12-02T01:23:31 | 13256160609147100791855713432719548757167634673294230000387588630742409376419111817971395433702910320356278488512807959622188974968346878648782971988510616 | CO_1325616060914710079185571 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| 2023-12-02T01:23:48 | 4507548417771521573718271522959897746243839930981556438182659138996875235170539687880412022780044244709563773877988638749815170045082525351652239930728640 | CO_4507548417771521573718271 | Forces_are_not_enough | [
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3376816259383812800434413130347688887041335473624271714362887960435717182342929362537392261261005919748147301803660620061878851947735403768000747628394766 | PO_3376816259383812800434413 | null | null | null | [
"water_90k_train_1899",
"water_10k_train_2374"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:36 | 5673321560620300236387326086304372313216767606516386197296640298188390583602025845217530272755450257242169922315255238184377824650478213576908537953380886 | CO_5673321560620300236387326 | 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",
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| [
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| 2023-12-02T01:23:42 | 10530877452218631182616805006742843802177685106257672022672419326241841995055706251810000643124545560830314167036266773846981773362583521843010729363168098 | CO_1053087745221863118261680 | 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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6439257398785078936210401402626745754177338535300197186116174740196836854680839470735416128270981033164747613300495889721821665161892850375229776698589465 | PO_6439257398785078936210401 | null | null | null | [
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| [
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| 2023-12-02T01:23:49 | 10822926742993664588039399521068660279284421431048986587121647630523275079341222619895911397351475943950810034913914156552779913022125924606925408875976816 | CO_1082292674299366458803939 | 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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| 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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"aspirin_10k_test_8432"
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| [
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| [
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| 2023-12-02T01:23:57 | 12759788944553170506153935108025429855020582752947534800301750711352058737007707409058332800370870600424648413832261634303437235117468534344292666253347709 | CO_1275978894455317050615393 | 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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| 2023-12-02T01:23:45 | 672255147609748544935251186901940259539718084871604180609465147840188381349523869421596495788790896213064648013530981729453468237242240620783949401404294 | CO_6722551476097485449352511 | 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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12400832903559088012246602435860284894984887537292527245107561108531503485321617600225533290540040388397246786370017059602100674939773566124520231581129628 | PO_1240083290355908801224660 | null | null | null | [
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| [
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| 2023-12-02T01:23:29 | 10805017922062102075790039051177715041977747157647682589443883538960329089827550674204624024736039484539339274935706932240079564346264986422246199363742965 | CO_1080501792206210207579003 | 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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| 2023-12-02T01:23:54 | 10204158056929886545099691394006537761248316378447964459306638015615720869349380717033751113174754133008418007233857530365022742779180353457500864625003669 | CO_1020415805692988654509969 | Forces_are_not_enough | [
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T01:23:41 | 3658114312200761708606077260332218392263449442346295784491443328960178892101776633888849308994846482571099881626427173023533642703939474343681267658600567 | CO_3658114312200761708606077 | Forces_are_not_enough | [
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"Wujie Wang",
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"Sinan Keten",
"Rafael Gomez-Bombarelli",
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]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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"water_90k_train_69462",
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| [
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| 2023-12-02T01:23:47 | 7174550045197153653450584666259783746442972486607895603332732271850495775463231512058013675734193278065174830880480842769262255729357465662235334353492723 | CO_7174550045197153653450584 | 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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"water_10k_val_90",
"water_90k_train_35116"
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| [
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]
| 2023-12-02T01:23:49 | 894008402605732127877519201212885691686167773411144087891873797877493683583134690045159340136088850137824843356386200001360021710115392567283315799735354 | CO_8940084026057321278775192 | 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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"Li",
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"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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"benzene_10k_train_7013"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:45 | 8147189421692509746761866600517162303233893032089117093429488276670500603956463210849937333646331180946118084425194738855312227140856144362555233945369885 | CO_8147189421692509746761866 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| 2023-12-02T01:23:58 | 8617714147943073104656899188040958718127308755064162806393451509924417416538237183248009187404234851607652173774700038931732374177836053469603203349439730 | CO_8617714147943073104656899 | 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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| 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 | 5320557318619976730843347286698605978891968741396711380900183197189953345985470569571706843290647864692009506345606503564399745913335917558050861575267624 | CO_5320557318619976730843347 | 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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"Wujie Wang",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 2023-12-02T01:23:45 | 10334790899223537452821486432352984838333461702466020477414147999616189243743785194576640196707851067392698415821260547847281091006963122155272133549220241 | CO_1033479089922353745282148 | 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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6103901160415191850462796158279784582553820827470864843046339455494073193771514707944677590820567244045916326337593188221809329780161280483175726510303543 | PO_6103901160415191850462796 | null | null | null | [
"water_90k_train_77479"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:56 | 11155687524040354992117063145674761382809116718093502739754096823752493558065818385402558543633792821072894265899035767411791215817077239448548271068462454 | CO_1115568752404035499211706 | 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",
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10089466633830525851368664138048228271315815597219955772143110129060138884371749909353193286121262334689433949576577856018062091998951715348126741322194758 | PO_1008946663383052585136866 | null | null | null | [
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| [
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| 2023-12-02T01:23:55 | 3787240142864358544465944966756822927500166548128334722005276752590913699540580892002368551120540880396777763221206474736230297518059476133552054816802278 | CO_3787240142864358544465944 | 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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"Li",
"P",
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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| 2023-12-02T05:05:30 | 11569551317605479982471833328032158516898844697034375316945852466103935231215816200873613848759555765175783065736848709602376791525979857066437722232543269 | CO_1156955131760547998247183 | Forces_are_not_enough | [
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1493093181748035335629508071374386341635976198725906985157900428058973375358761079104290391765575213516667248755291898012355028448857759207065581510751898 | PO_1493093181748035335629508 | null | null | null | [
"water_1k_train_621",
"water_10k_train_3058",
"water_90k_train_15466"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:23:48 | 6942292965662055774730496682212946124430676191468044417549153850641618782232185652956629624853907601373170361652107733030743963400484741468459559443646489 | CO_6942292965662055774730496 | 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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| 2023-12-02T01:23:44 | 10062820395723812119787778284780277256102937242794892805984981386868362719309680146556186051828666619345496025514347915280026308388733340454379935590604742 | CO_1006282039572381211978777 | Forces_are_not_enough | [
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| 2023-12-02T01:23:41 | 1784181229649863789590280554871540763605230592181636992132602043991979519309638683729868903691807968820061290076389559034400955295543902614266595011126237 | CO_1784181229649863789590280 | 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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| 2023-12-02T05:05:31 | 12482918425703566313795481941768792642487477931838431340814801178899992510693383928049567114903820547654602635729205519400939623132566719794359549673798983 | CO_1248291842570356631379548 | Forces_are_not_enough | [
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"Rafael Gomez-Bombarelli",
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
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3830471602441401335236833116114993919410576835346879375375846954522167238031561707966317510611627276660696771250404869862145411930173906593659372191353154 | PO_3830471602441401335236833 | null | null | null | [
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| [
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| 2023-12-02T01:23:42 | 4893665005793848706547104470199001025844387564649394479990434189038600072119850347281676201600601537448648200987616736546051482800373279696132101839451490 | CO_4893665005793848706547104 | 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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| 2023-12-02T01:23:56 | 273771696536424285965240288295307756350997234915757513631602843278090750481083830228539001159354916221187872440080454178632546163135437674344001924239815 | CO_2737716965364242859652402 | 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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"Wujie Wang",
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"Sinan Keten",
"Rafael Gomez-Bombarelli",
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]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| 2023-12-02T01:23:46 | 2037938236871543487934300343711462093818258449452334438625926811835909465218488840037956387789504151466157957172980045928241607146255346504792086950231404 | CO_2037938236871543487934300 | 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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| 2023-12-02T01:23:30 | 531679647050530965810943639129017858080071897526876291431832560245213879535140706192799786020837938416900720120919444557370191296913712392929947701826482 | CO_5316796470505309658109436 | Forces_are_not_enough | [
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| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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| [
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| 2023-12-02T01:23:37 | 575375010814208635468027078150172727313762957139829713875705236641009828648850634395942743705833226636279926132567929957072721513890615456656881899474134 | CO_5753750108142086354680270 | 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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| 2023-12-02T01:23:48 | 4727882364534680414259738154520034540284767898426209426208144647369943566424468562119041338556951972260755493259384918016567297166273748984346673250948905 | CO_4727882364534680414259738 | 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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| 2023-12-02T01:23:34 | 8928043932742923474262939244555674575745516185069748291167916003680031250647812720560900493942123051969003218132774694671265969079530159336488684112458402 | CO_8928043932742923474262939 | 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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| 2023-12-02T01:23:50 | 12896428351452214727648353474190730415157414152984883597057797814692419741878561283959301071015867917027438032194130848395044286757292877743261892316439687 | CO_1289642835145221472764835 | Forces_are_not_enough | [
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4239549189308213935772637320904278188658642341642730006773728674581163143597688692912212106313396357654622910830151156251112154377029463253372258963070560 | PO_4239549189308213935772637 | null | null | null | [
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| [
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| 2023-12-02T01:23:49 | 3492824383116976092419900609704687232983062849909217208855441052783261980279706170690165256717481597715680453880301651043966954076508764419607467676370066 | CO_3492824383116976092419900 | 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",
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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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6370910019534532291533296038899036775437755596873760291456892421435607447723837336702686062850789729170227592089234051750126330653402574968549167429382093 | PO_6370910019534532291533296 | null | null | null | [
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| [
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| 2023-12-02T01:23:34 | 3773488742484994315380822979536748172902436618491608851914902202286321751617593482754411866319008493751915862491646927230893310321309950811070888928899696 | CO_3773488742484994315380822 | 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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[
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[
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[
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[
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| [
true,
true,
true
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| [
1,
1,
1
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| 3 | 4255392841910597836601247366241528171914415089600952449385199748095388153622364925121620394845276223363162377859757123895906164767541860281172634676675129 | 1 | VASP | DFT-PBE | null | [[0.044955, -0.056765, -0.121259], [0.759458, 0.346007, -0.108382], [-0.471058, -0.731021, -0.203003], [-0.05176, 0.010554, -0.194179], [0.048861, -0.08983, -0.404068], [-0.170529, 0.163852, -0.153153], [0.307959, -0.018488, 0.129923], [-0.155087, -0.389719, 0.007405], [-0.106362, -0.438636, 0.297673], [0.266027, 0.362337, 0.161471], [-0.043863, 0.10704, 0.2394], [0.349636, -0.289, 0.041885], [0.71562, -0.206161, -0.147154], [-0.331968, 0.18312, -0.058255], [-0.131781, 0.16269, -0.158681], [-0.050545, 0.19696, 0.13601], [0.40901, -0.274548, 0.443674], [-0.142925, 0.012237, 0.019975], [0.297885, 0.131384, 1.24195], [0.054406, -0.376733, 0.203284], [-0.098597, -0.237009, 0.248407], [0.118251, 0.278558, 0.385547], [0.04642, 0.060181, 0.218397], [0.039965, 0.284117, -0.431003], [-0.157909, 0.124322, -0.02853], [-0.007854, 0.254574, 0.56431], [0.391568, -0.06148, 0.092485], [-0.108806, -0.477647, -2.050718], [0.15819, -0.394222, 0.27686], [-1.263127, 0.237514, -1.387169], [-1.680355, 0.570021, -1.028409], [0.194608, 1.982647, 0.250264], [-2.13509, -0.633329, 0.539352], [0.826956, 0.394794, -0.899265], [1.100235, 0.464748, 1.019533], [0.39247, 0.645917, 0.631633], [1.035271, 0.325158, 0.591681], [1.57754, 2.861147, 1.473112], [0.452267, -0.745874, 0.042943], [-1.397788, 0.003177, -0.092142], [-0.782569, 0.209648, 0.268982], [0.820999, 0.220044, 0.26813], [0.320965, -0.502539, 0.468], [-0.791701, -0.798404, -0.568068], [0.019081, 0.239433, 0.624665], [-0.321514, -0.17118, 0.080842], [0.429372, 0.502901, 1.170902], [0.65553, 0.933469, 0.856939], [0.85813, 0.72399, -0.134515], [1.0523, -1.000672, -0.176861], [1.429013, 0.640884, 0.0036], [-0.211353, 0.073441, 0.158763], [-0.164032, -0.75283, -0.589872], [-0.287431, -0.413024, 0.103475], [0.24286, 0.223016, -1.099262], [-0.181749, -0.002579, -0.990819], [0.627011, 0.796911, 1.079098], [0.568322, -1.771846, 1.403899], [-0.477843, 0.152953, -0.33832], [-0.605431, 0.387052, -0.346246], [0.636965, -0.345975, -0.259312], [-1.523406, -0.657929, -0.304375], [0.505108, -0.670979, -0.303451], [0.710488, 0.027066, -0.102461], [-0.499264, 0.19923, 0.211653], [0.883068, 0.516888, 1.334474], [-0.462544, -0.166782, -0.838571], [-0.192087, -0.646664, -0.121205], [0.028806, 0.375738, -0.613867], [0.305867, -0.059635, -0.144257], [-0.179625, -0.233483, 0.074916], [-1.427806, -0.793211, 0.300713], [0.11624, -0.380719, -0.891265], [-0.840454, -0.896938, -0.472876], [0.456445, 0.915492, 0.098035], [-0.317227, -0.256558, -0.575291], [-0.88088, -0.070164, -0.404981], [-0.283949, -0.093147, 0.379813], [0.0751, 0.797469, -0.876091], [0.798407, -0.91228, -0.497419], [-0.135928, -0.513486, -0.007557], [-1.197201, -0.238185, -0.137001], [-0.840697, -0.315774, 0.110975]] | null | [] | null | null | null | -357.092331 | null | 3.583972 | 0.922643 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:12:08 | 1249910786693794081902357983373044814721075183076594448309736639743242825489473620756006230323765808323302041704125287802866200701191675013651021003868697 | PO_1249910786693794081902357 | null | null | []
| [
"lips_20k_train_638",
"lips_21539"
]
| [
"DS_tku3ae1rtxiy_0",
"DS_4pbhjtu62o2d_0"
]
| 2023-12-02T01:23:53 | 1366201047503432542008892820350277205105035743841107271096925963227351293669984092597563909895048441669452138735797263293066874216554646422429174860331961 | CO_1366201047503432542008892 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.04297435993798716,
0.31683057522908176,
0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
0.046346751768257984
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
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