Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | 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
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | 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
sequence | dataset_nperiodic_dimensions
sequence | dataset_publication_year
string | dataset_total_elements_ratios
sequence | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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"ethanol_10k_train_3203"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 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 |
Li27P12S44 | Li27P12S44 | A44B27C12 | [
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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 | [
[
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 |
C6H6 | CH | AB | [
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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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| 3 | 928930469991832735478368734994729010201311405358031877697129470560118835722770196334358946371410201841530248997748545251419384759604977080316075125330854 | 1 | GROMACS | AMBER-03 | null | [[-0.7293050289154053, 0.5716588497161865, -0.5037597417831421], [-4.256343364715576, -4.19434118270874, 4.255612373352051], [1.1786381006240845, -0.11758853495121002, -4.459970474243164], [3.3436784744262695, -1.9401509761810303, -0.7317799925804138], [1.8780816793441772, 6.510292053222656, -0.860037624835968], [-1.2994186878204346, -1.2249139547348022, 2.1920642852783203], [-1.1212018728256226, 0.3816080689430237, 1.8577921390533447], [-0.22326095402240753, -0.46300458908081055, 1.0057611465454102], [-4.710816860198975, 2.0972745418548584, 1.5108684301376343], [1.3668280839920044, -0.809109091758728, 0.27547502517700195], [3.551354169845581, 4.234337329864502, -0.04452172666788101], [-0.8769109845161438, 1.481924295425415, -0.7556450366973877], [-0.3853969871997833, -2.1055748462677, -1.6139066219329834], [0.044029783457517624, -2.255894184112549, 1.429491639137268], [4.492384910583496, -5.956071853637695, -0.927530825138092], [-1.4189234972000122, 0.7804142832756042, 2.6330647468566895], [-2.859980821609497, 4.350121021270752, -0.2347417175769806], [1.9861983060836792, -0.5548357963562012, -0.8390846848487854], [-1.349431037902832, 1.849780559539795, -4.121137619018555], [-1.2771942615509033, -1.290144920349121, 2.010267972946167], [0.4474276304244995, -2.0985031127929688, 0.28674235939979553], [3.0687501430511475, -0.31845515966415405, 1.6528009176254272]] | null | [] | null | null | null | null | null | 7.517754 | 3.673143 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T20:08:27 | 272984204826708838539238351353925887900720411004580947023358153856651727277461172081671275730374641690495725675760570318516419969219019091204059436377166 | PO_2729842048267088385392383 | null | null | null | [
"ala_40k_test_372"
]
| [
"DS_tku3ae1rtxiy_0"
]
| 2023-12-02T01:50:56 | 5988832637616421699877630247776816885790468801323011586030185907522579795252644395387327838482208474315969212141902020592634771750295413453484125441574591 | CO_5988832637616421699877630 | Forces_are_not_enough | [
"Xiang Fu",
"Zhenghao Wu",
"Wujie Wang",
"Tian Xie",
"Sinan Keten",
"Rafael Gomez-Bombarelli",
"Tommi Jaakkola"
]
| Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. | [
"C",
"H",
"N",
"O",
"Li",
"P",
"S"
]
| 7 | 294,980 | 295,001 | 23,735,083 | 0 | 294,980 | 0 | 294,980 | 0 | 284,980 | -5,521.86417 | 32,373,780.031527 | 0 | 2023-12-01T21:28:46 | [
[
1,
1,
1
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| [
3
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| 2023 | [
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0.0025279035257639504,
0.5502403341079531,
0.028440052221431034,
0.012640023209524905,
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]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2210.07237', 'source-data': 'https://doi.org/10.5281/zenodo.7196767', 'other': ['https://github.com/kyonofx/MDsim/']} | 10.60732/62c08514 | 1070296440820549128103566763887796741911188030112927334126036557339563660796092508528665883984373632668349075880148348245303822530373029760643620978215057 | DS_tku3ae1rtxiy_0 | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0 |
End of preview. Expand
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Cite this dataset
Fu, X., Wu, Z., Wang, W., Xie, T., Keten, S., Gomez-Bombarelli, R., and Jaakkola, T. Forces are not enough. ColabFit, 2023. https://doi.org/10.60732/62c08514
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_tku3ae1rtxiy_0
Dataset Name
Forces are not enough
Description
Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Xiang Fu, Zhenghao Wu, Wujie Wang, Tian Xie, Sinan Keten, Rafael Gomez-Bombarelli, Tommi Jaakkola
Publication
https://doi.org/10.48550/arXiv.2210.07237
Original data link
https://doi.org/10.5281/zenodo.7196767
License
CC-BY-4.0
Number of unique molecular configurations
295001
Number of atoms
23735083
Elements included
C, H, N, O, Li, P, S
Properties included
energy, atomic forces, cauchy stress
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