HME21 - High-temperature Multi-Element 2021 -- ColabFit
Collection
Datasets from HME21 in ColabFit format • 3 items • Updated
Datasets:
property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1001688351800782420039939 | 10016883518007824200399390378223262795051779004190507985483152836315919663178225802415499384147892697688157815431641347205400420192095870251029138388124377 | 2025-04-16T15:45:59 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -142.43843 | [
[
-0.3152532,
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1.88591537
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[
0.2183579,
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2.02099206
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[
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[
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0.05258616
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[
-0.33926698,
-2.52404387,
-0.3700124
],
[
2.17793062,
-0.91218959,
... | [] | null | null | null | null | null | null | 6.353954 | 3.100815 | null | CO_4069746264651870214245385 | 4069746264651870214245385488842819923480887947434974283816410150197686422677109194754835660030985074649770302234028180157253729323511633984873164538127309 | 2506482659348796826141361168810827898245461391218136569434429961794051965377852656946094194456644063395545894968740007821231745208351805175391777769354896 | [
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[
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[
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[
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[
8.46367042,
8.07860319,
3.47092082
],
[
3.25421193,
0.01420734,
... | [
true,
true,
true
] | Al8Ba8Pt8Rh8 | AlBaPtRh | ABCD | [
"Al",
"Ba",
"Pt",
"Rh"
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0.25,
0.25,
0.25,
0.25
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13,
13,
13,
13,
45,
45,
45,
45,
45,
45,
45,
45
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_train_3472"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1001860630612397988123248 | 10018606306123979881232485901761389656430845961776479125452413960894081571181612414684145817392659105971605037132809637996522525827266401472643462253589651 | 2025-04-16T15:42:59 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -174.33018 | [
[
-4.50311031,
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0.00017875
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[
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[
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[
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],
[
0.06559717,
0.42366304,
2.59711336
],
[
3.80017595,
-0.6962889... | [] | null | null | null | null | null | null | 8.092983 | 3.626742 | null | CO_4129450595038668866711585 | 4129450595038668866711585691191199552886586772288348663689966974660665152702321770036263222817310376366865184291133711932573933354910117143009690718016687 | 2257003274219802480959242991303100578660950247714720793373057239612701800960662918775715381522857794919576490052648487877637675549265754520339212351722882 | [
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] | [
[
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17.09754675
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[
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14.41254478
],
[
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[
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],
[
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8.28750542
],
[
2.5325381,
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... | [
true,
true,
true
] | C8Cu8O8Ru8 | CCuORu | ABCD | [
"C",
"Cu",
"O",
"Ru"
] | [
0.25,
0.25,
0.25,
0.25
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6,
6,
6,
29,
29,
29,
29,
29,
29,
29,
29
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_train_8212"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1001834696884202699207037 | 10018346968842026992070376556009933027029343738505120914225518695926802060945637186293275816638058039369700122725595453342979257789463188186981599303494003 | 2025-04-16T15:23:10 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -69.093855 | [
[
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[
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[
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[
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],
[
-0.73150184,
3.66814937,
2.29089462
],
[
3.18239146,
-1.657709... | [] | null | null | null | null | null | null | 5.289182 | 2.58508 | null | CO_4265277358995511501185138 | 4265277358995511501185138363341854903909155970333949617584581685262122300703620258470467878828124877111417227614426513036742018441857899299927587467907172 | 9001515109085273847281536632829917915631915008518809684689641907937432272906414783900431042299790163793870754016891101898272759189679876574665991085878411 | [
[
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0
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[
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0
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[
0,
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7
]
] | [
[
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6.39486834
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[
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[
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[
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],
[
0.97839525,
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4.... | [
true,
true,
true
] | CBa2CaCoLiMoNNaPbRuSi2SnTi2 | Ba2CCaCoLiMoNNaPbRuSi2SnTi2 | A2B2C2DEFGHIJKLM | [
"Ba",
"C",
"Ca",
"Co",
"Li",
"Mo",
"N",
"Na",
"Pb",
"Ru",
"Si",
"Sn",
"Ti"
] | [
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0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
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27,
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50,
22,
22,
3,
11,
6,
42,
44,
82
] | 16 | 13 | 3 | [
1,
1,
1
] | [
"hme21_train_9754"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1001859900675012175243649 | 10018599006750121752436491949273378125201986332024803067382467464547361649196054981052362853110705102745849751749425604311468559528132827800245960845593588 | 2025-04-16T17:18:29 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -147.939243 | [
[
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[
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[
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[
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],
[
-1.95589293,
-1.9638932,
0.75811428
],
[
1.46737445,
2.387... | [] | null | null | null | null | null | null | 4.683233 | 1.698368 | null | CO_2412041659889658576339784 | 2412041659889658576339784449091794993475600270477889266096915954611021893970196980513688521535673570460329421841747267385110545853943588001309742372342045 | 6554443899796197429729730068973355183033187715273187511569652869300246961903859869586142474228164738094183740448209568460508504197992225830444249991580914 | [
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[
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],
[
2.4296697,
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0... | [
true,
true,
true
] | Ag16Ir16 | AgIr | AB | [
"Ag",
"Ir"
] | [
0.5,
0.5
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47,
47,
47,
47,
47,
47,
47,
47
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_train_15023"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1001856413276003613865943 | 10018564132760036138659434095296418495299165087440550978685173235524135592130756072591195242301156159480951630407636371045650750898159373558622995505806378 | 2025-04-16T16:46:49 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -32.114509 | [
[
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[
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],
[
-1.54987538,
2.51174... | [] | null | null | null | null | null | null | 3.520831 | 1.670147 | null | CO_7607138810173363385207935 | 7607138810173363385207935956030427592513809080639310589528765325924268206878694788040768346495411233735821523772605928008379495395371218482989042953522376 | 9142500490069298912924670473672911245897184687729739053216408020874065998359859785467476227116763111781859543149690130328373596317225603281922400453560488 | [
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[
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[
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[
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[
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],
[
1.14155853,
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5... | [
true,
true,
true
] | Mg32 | Mg | A | [
"Mg"
] | [
1
] | [
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12,
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12,
12,
12,
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12,
12
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"hme21_train_11415"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1001831090959355268332700 | 10018310909593552683327003640701547134977880606364629726955506311101964224478898787448295503624360761095383456387215527663044958206601370256680364374901783 | 2025-04-16T18:07:46 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -110.556929 | [
[
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[
-0.21698097,
0.602705... | [] | null | null | null | null | null | null | 2.743433 | 1.407587 | null | CO_6827360345538591882263455 | 6827360345538591882263455519340997053279645451947637725208677754213044294403952382842524936107743188534531208804857233440548073791600203842936325592874652 | 2094887512197328562842835412138210821879797955572720813980032796781409029049514668528012855352993143664603308529327373341969631038133674910912622751003392 | [
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] | [
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[
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[
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[
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4.85592246
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[
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],
[
2.03916029,
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... | [
true,
true,
true
] | F16Mg16 | FMg | AB | [
"F",
"Mg"
] | [
0.5,
0.5
] | [
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12,
12,
12,
12,
12,
12,
12,
12,
12
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_train_12133"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1001723252074093792652352 | 10017232520740937926523520916597601214209948178182625003907913599678666181059442157747760110211966837180914188378791597656119012866420557677514491143447165 | 2025-04-16T18:28:24 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -163.596826 | [
[
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[
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0.09267162... | [] | null | null | null | null | null | null | 3.707349 | 1.663727 | null | CO_3820021009326406614027762 | 3820021009326406614027762189092852531130005718796869965277064477728973362291868426295561378005755102060696443694721710427669194774610430900609581422310004 | 6796437515804534054735880594963661166115541200384117248024392952908430322849828310732839810381815332566448124948649961734340305810175652168566665445015766 | [
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[
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[
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]
] | [
[
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],
[
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1.1602587
],
[
3.90966488,
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7.07223114
],
[
4.10208973,
6.54479434,
3.63148447
],
[
7.17362158,
3.5129343,
5.90748567
],
[
2.32006377,
5.16495118,
... | [
true,
true,
true
] | Pd16V16 | PdV | AB | [
"Pd",
"V"
] | [
0.5,
0.5
] | [
46,
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46,
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46,
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23,
23,
23,
23,
23,
23,
23,
23,
23,
23
] | 32 | 2 | 3 | [
1,
1,
1
] | [
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[
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true
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[
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11
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[
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true
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[
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true
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45
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1
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[
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true
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true
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End of preview. Expand in Data Studio
Cite this dataset
Takamoto, S., Shinagawa, C., Motoki, D., Nakago, K., Li, W., Kurata, I., Watanabe, T., Yayama, Y., Iriguchi, H., Asano, Y., Onodera, T., Ishii, T., Kudo, T., Ono, H., Sawada, R., Ishitani, R., Ong, M., Yamaguchi, T., Kataoka, T., Hayashi, A., Charoenphakdee, N., and Ibuka, T. HME21 train. ColabFit, 2023. https://doi.org/10.60732/845cc1b5
Cite this dataset
Takamoto, S., Shinagawa, C., Motoki, D., Nakago, K., Li, W., Kurata, I., Watanabe, T., Yayama, Y., Iriguchi, H., Asano, Y., Onodera, T., Ishii, T., Kudo, T., Ono, H., Sawada, R., Ishitani, R., Ong, M., Yamaguchi, T., Kataoka, T., Hayashi, A., Charoenphakdee, N., and Ibuka, T. HME21 train. ColabFit, 2023. https://doi.org/10.60732/845cc1b5This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_jhfis7syauhm_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
HME21 train
Description
The training set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
Dataset authors
So Takamoto, Chikashi Shinagawa, Daisuke Motoki, Kosuke Nakago, Wenwen Li, Iori Kurata, Taku Watanabe, Yoshihiro Yayama, Hiroki Iriguchi, Yusuke Asano, Tasuku Onodera, Takafumi Ishii, Takao Kudo, Hideki Ono, Ryohto Sawada, Ryuichiro Ishitani, Marc Ong, Taiki Yamaguchi, Toshiki Kataoka, Akihide Hayashi, Nontawat Charoenphakdee, Takeshi Ibuka
Publication
https://doi.org/10.1038/s41467-022-30687-9
Original data link
https://doi.org/10.6084/m9.figshare.19658538.v2
License
CC-BY-4.0
Number of unique molecular configurations
19954
Number of atoms
554986
Elements included
Ag, Al, Au, Ba, C, Ca, Cl, Co, Cr, Cu, F, Fe, H, In, Ir, K, Li, Mg, Mn, Mo, N, Na, Ni, O, P, Pb, Pd, Pt, Rh, Ru, S, Sc, Si, Sn, Ti, V, Zn
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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Size of downloaded dataset files:
30.4 MB
Size of the auto-converted Parquet files:
30.4 MB
Number of rows:
19,955