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_1000876586689969273272271 | 10008765866899692732722719318590008293928628097640142212999005399246487300063513194181268238686557889035816708032753728966500851438205573407744098542401531 | 2025-04-16T20:18:09 | DS_tku3ae1rtxiy_0 | 1 | DLPOLY | NPT-PME-SHAKE | -25.369259 | [
[
-2.8750912815495924,
4.793126954639358,
-1.7175935321493185
],
[
-1.9357586038823063,
-1.3054822701309423,
1.0033598548514953
],
[
4.899152317467256,
-3.6024729711212062,
0.6483028136399352
],
[
0.9205169701290343,
1.7922622733572358,
0.4767412009789892
... | [] | null | null | null | null | null | null | 6.115538 | 1.845986 | null | CO_6785234432314486426477379 | 6785234432314486426477379654144177876512705725518864374684444563272580254058125382177169550586948140215204479180239126314456259942669806188820981446134155 | 7091704611010063747228438333782958209292204195410430562926132500801728446690516327438552245064262322342464886864132477862515325433197795770616149622274880 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
] | [
[
10.620747769470215,
6.802327769470215,
0.442958
],
[
9.843867769470215,
6.360177769470215,
0.868342
],
[
11.407727769470215,
6.272497769470215,
0.522659
],
[
3.52848,
6.311877769470215,
9.153317769470215
],
[
4.31092,
5.88387,
9.624697769... | [
true,
true,
true
] | H64O128 | HO2 | A2B | [
"H",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1... | 192 | 2 | 0 | [
0,
0,
0
] | [
"water_90k_train_3611"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000816895973571892627709 | 10008168959735718926277094564666551477936929924271886573590162944557604203448638244132516790281026115926763108980601362575712732310792303560252448324582894 | 2025-04-16T21:22:14 | DS_tku3ae1rtxiy_0 | 1 | i-PI | DFT-PBE-vdW-TS | -7,381.423284 | [
[
-0.17187482817640812,
1.463351973068249,
1.0790697441559993
],
[
1.2113257229276968,
-2.903369094824951,
-1.790444641087729
],
[
4.826710674104989,
3.1531557092681304,
2.5544464622552674
],
[
-3.1995603168442144,
0.015464932888594244,
0.22817693655981997... | [] | null | null | null | null | null | null | 6.305928 | 2.629236 | null | CO_7839252308510928337927068 | 7839252308510928337927068862239933619892571954711928282245601157316659617000335461017298125727375433111213654952058635947277765533114382179511420929104789 | 3493699857384231102488779586615702497373604587519382320173188539717772923687316620549163939476422074436947157711517731508816205739974955385835238966817806 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
6.70536998,
4.03738476,
4.34052459
],
[
5.14932277,
4.13681557,
4.35136552
],
[
4.408705,
4.97454514,
5.09408583
],
[
3.1384299,
5.24053635,
4.8852590000000005
],
[
2.42124957,
4.4719379,
4.02138726
],
[
3.0662334500000004,
3.... | [
true,
true,
true
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_10k_train_4106"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000867901615089294787796 | 10008679016150892947877962816705673611191324098026965140122787110204837681479584564673770565032617328931773110899667633742587832071321551890495770158368266 | 2025-04-16T21:38:17 | DS_tku3ae1rtxiy_0 | 1 | GROMACS | AMBER-03 | null | [
[
-0.23734226822853088,
-0.5837231278419495,
0.3004595637321472
],
[
5.8910441398620605,
3.7589194774627686,
-0.11148609966039658
],
[
-2.1392951011657715,
-0.1493077427148819,
0.6054108738899231
],
[
-0.5809639692306519,
-1.7723870277404785,
-0.7236618399... | [] | null | null | null | null | null | null | 6.989013 | 2.866249 | null | CO_5174700416880097905085741 | 517470041688009790508574167625130897384192903020285744744320652184472796598282368735756187170265264221910472159817529976991625523348260000038974817114585 | 9949560806260450302893490723040619570363614793544615599560591634174370698227524204253859111042644370292010202022841947853226855448301915353895006727565251 | [
[
32.92599868774414,
0,
0
],
[
0,
32.92599868774414,
0
],
[
0,
0,
32.92599868774414
]
] | [
[
24.346237182617188,
11.167909622192383,
18.290733337402344
],
[
23.472135543823242,
10.86249828338623,
17.715599060058594
],
[
23.681644439697266,
9.856599807739258,
17.351757049560547
],
[
22.616350173950195,
10.98874568939209,
18.378774642944336
],
... | [
true,
true,
true
] | C6H12N2O2 | C3H6NO | A6B3CD | [
"C",
"H",
"N",
"O"
] | [
0.2727272727272727,
0.5454545454545454,
0.09090909090909091,
0.09090909090909091
] | [
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
1
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"ala_40k_test_8963"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000838292754039090235680 | 10008382927540390902356803075036532270601442378616768537854355548500692435853058315049800726172324567085952649339757967654898608137002719640606789011175756 | 2025-04-17T18:48:22 | DS_tku3ae1rtxiy_0 | 1 | DLPOLY | NPT-PME-SHAKE | -26.463068 | [
[
0.6332424420611504,
-2.9069379181388797,
1.7499822206958038
],
[
-0.25071897771602725,
0.8017512180991583,
-0.3363306638358545
],
[
-0.03313598305675674,
1.5339419926350317,
-1.3562703703125514
],
[
-1.2310303497059043,
-0.2551768130120223,
-1.1581482117... | [] | null | null | null | null | null | null | 5.716684 | 1.687465 | null | CO_8787708060354473732018587 | 8787708060354473732018587585695723672270571062500280547977498035815731312927195386899641293488482314052118021588067594509318715733552342862563257319124593 | 6831410270745016939676807726302258445168389448104252496889853979952450341579933773430963652535506295719769688898092286147978016991552196836610304957272165 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
] | [
[
0.234394,
2.3802,
1.10249
],
[
0.748532,
1.73593,
0.493854
],
[
0.0437677,
1.80098,
1.94787
],
[
5.37934,
10.372027769470215,
10.742707769470215
],
[
6.282847769470215,
10.465247769470215,
11.189267769470215
],
[
4.99377,
9.42... | [
true,
true,
true
] | H64O128 | HO2 | A2B | [
"H",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1... | 192 | 2 | 0 | [
0,
0,
0
] | [
"water_90k_train_4056"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000879273009984973900198 | 10008792730099849739001982431886885719679107444154428036237236023199590632829577557929302932871070118498064918588080113968589081726094746524734922988802428 | 2025-04-16T18:10:37 | DS_tku3ae1rtxiy_0 | 1 | i-PI | DFT-PBE-vdW-TS | -4,214.625382 | [
[
-3.8184318506694557,
0.19016759809189038,
-2.016315135803529
],
[
1.618318069822363,
-2.7022800788967465,
0.1669667691274958
],
[
0.48401543185713064,
-1.705067430309464,
1.1964211800297653
],
[
0.10731120890595701,
0.4369767786242461,
-0.641903267914166... | [] | null | null | null | null | null | null | 4.322281 | 1.963304 | null | CO_9922997587181050850784219 | 992299758718105085078421932285581585406360372932922902117984986187842798638549001823247030252385787036218210243311521851641920328167859105466129716554598 | 1561803756511426501533835651769528113498459783487129887482028199704810832654045814453578258793806561770888975603146168988500554883067171720643461858350434 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
4.0134824700000005,
3.20871618,
3.49112947
],
[
3.39476793,
4.58629276,
2.94157389
],
[
2.82141069,
2.42323893,
3.70412928
],
[
4.7349657700000005,
2.63376142,
2.8958573100000002
],
[
4.3687166,
3.21963713,
4.46593775
],
[
2.52237... | [
true,
true,
true
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_10k_train_4394"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000815754421866943551588 | 10008157544218669435515888359886370993614799197322476740285343643753962715907794982462693760594054529803514401379491685841707481913417243811001055804073208 | 2025-04-16T20:04:36 | DS_tku3ae1rtxiy_0 | 1 | DLPOLY | NPT-PME-SHAKE | -25.551852 | [
[
1.9318341477121939,
2.231372059259722,
-0.33525826824373434
],
[
-0.02597972638951767,
-1.647998397260773,
-0.394421287984833
],
[
-1.7432390943482627,
-0.535118028561368,
0.7489813759620337
],
[
2.4827714205924236,
1.5992093846973094,
2.2842416389569706... | [] | null | null | null | null | null | null | 6.412833 | 1.912634 | null | CO_8975816973469654840503579 | 8975816973469654840503579129338940796816629097719943311681139852845456344012217268640789517251850425292700915255944991175928812907278146674371372759653819 | 1154328928258611841942952563062796966906705519666634237214920737247058592602855876816913866978378116867613002899474590611939589191807149122386275865936672 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
] | [
[
0.0734716,
10.323267769470215,
7.3248077694702145
],
[
12.328793769470215,
11.226227769470215,
7.802627769470215
],
[
0.962622,
10.425407769470215,
6.800997769470215
],
[
9.217137769470215,
3.7584,
3.75158
],
[
8.347457769470214,
3.3304,
... | [
true,
true,
true
] | H64O128 | HO2 | A2B | [
"H",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1... | 192 | 2 | 0 | [
0,
0,
0
] | [
"water_90k_train_53555"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000887542772510612420250 | 10008875427725106124202504110820673030595128463196851599361308876604642075397634666934764816659576913155424465599411522957585477656383074248463309225676166 | 2025-04-16T21:21:56 | DS_tku3ae1rtxiy_0 | 1 | i-PI | DFT-PBE-vdW-TS | -6,353.956797 | [
[
-0.7565324632748958,
-2.661279797680191,
2.497481930155955
],
[
1.943550275535851,
0.6755046286900729,
-0.09049003231496948
],
[
-0.3451051407340337,
0.470718890987714,
-0.3181922350406669
],
[
-2.1249949263936805,
0.07325163526234447,
0.0862993896061320... | [] | null | null | null | null | null | null | 3.72722 | 1.468397 | null | CO_3248356439278605074521902 | 3248356439278605074521902039113050185140885519755633506262771286979029445049409162246911400134798449084145618645103680323606827520734006569325859421619824 | 7943622057615083231915368832188592273280427610976120649033642327155887795255875303418024460598105750660780912586129350881642159207059689799671776204966851 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
124.21000000000001,
244.72500000000002,
129.8754
],
[
123.95380000000002,
245.3932,
128.71710000000002
],
[
125.03560000000002,
245.96220000000002,
128.01550000000003
],
[
126.37570000000002,
245.7938,
128.46550000000002
],
[
126.52220000000001,
... | [
true,
true,
true
] | C6H6 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 12 | 2 | 0 | [
0,
0,
0
] | [
"benzene_10k_test_2253"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000809036219687834569820 | 10008090362196878345698202495967259539431812638835336676415593461683849825871155368801979595402623235023739378499936813160401232687227304046523105254085727 | 2025-04-16T18:45:21 | DS_tku3ae1rtxiy_0 | 1 | i-PI | DFT-PBE-vdW-TS | -17,638.224563 | [
[
-0.3189190496505755,
0.9997839122974168,
-0.5681011118525913
],
[
1.144594596369007,
-0.9013368474307588,
-0.9620132299011729
],
[
-1.1952397550799736,
0.09299457807887039,
-0.3067286189452768
],
[
1.6502176497349053,
-0.45192156034053166,
1.367144163747... | [] | null | null | null | null | null | null | 3.606225 | 1.504134 | null | CO_1051630214701947478407454 | 10516302147019474784074548286649200321685582782952967021765378414555457947980193305926584064011558705121346995150030532008796560754131007452050953925203463 | 9858746732895939669107448001055793869469779867453968896624638066975603849185479459676031590544344452840621949793135221231692769116696335313791762416132666 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
7.9115417400000005,
5.149146620000001,
5.948982920000001
],
[
6.33346326,
7.282244410000001,
4.91184986
],
[
8.49619648,
6.37787666,
5.6256239500000005
],
[
7.6852886300000005,
7.41046907,
5.08215302
],
[
2.12037748,
6.0029772,
5.11849198... | [
true,
true,
true
] | C9H8O4 | C9H8O4 | A9B8C4 | [
"C",
"H",
"O"
] | [
0.42857142857142855,
0.38095238095238093,
0.19047619047619047
] | [
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 3 | 0 | [
0,
0,
0
] | [
"aspirin_10k_train_8988"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000814570118855609697965 | 10008145701188556096979653318472064389365246212620801043379665148892841091064202062984825236630413836239075529461730531916074759085029109504036042496389517 | 2025-04-16T20:42:26 | DS_tku3ae1rtxiy_0 | 1 | i-PI | DFT-PBE-vdW-TS | -7,381.77545 | [
[
1.6518526449114346,
-0.5772905273596537,
0.5328622097284971
],
[
-0.7042085163284235,
1.04323255349561,
-3.1357217903618797
],
[
0.04838510041035917,
-0.11983089517810555,
2.365825971898579
],
[
0.5698729605780365,
-0.5057344893413388,
0.9397640664508984... | [] | null | null | null | null | null | null | 3.378904 | 1.48924 | null | CO_5070375407875266969085374 | 5070375407875266969085374455954887993823084768797861241606039136056908879106527009539727273785482468574342533603618120981447760689231586687007949822693912 | 1624628278918530288445167507465713783910503400680108822249572966630759488133747309636308244499390057653226687061485592141581294942757015728183277888158278 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
6.59587831,
3.9726850000000002,
4.35552875
],
[
5.1380735600000005,
4.04893537,
4.35054196
],
[
4.57216427,
4.438904340000001,
2.9932859900000004
],
[
3.1944630500000004,
4.63639917,
2.9102465100000003
],
[
2.4556747000000003,
4.48181766,
... | [
true,
true,
true
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_10k_train_579"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000888306374266898840746 | 10008883063742668988407462381397881009746101075539232846213137578616089872382614696193902468450145882377605172204295133975545035579912050691014917909894732 | 2025-04-16T18:11:19 | DS_tku3ae1rtxiy_0 | 1 | i-PI | DFT-PBE-vdW-TS | -4,214.621189 | [
[
-2.047584905284009,
1.016342507562709,
-3.8346417311708496
],
[
1.5766583769359925,
0.37559323114136195,
1.5146188342890792
],
[
1.7498671000480475,
-4.154489373266517,
-0.4558616394057896
],
[
0.19792654089326692,
-1.4085896159323381,
1.0679421271723273... | [] | null | null | null | null | null | null | 4.592873 | 2.615149 | null | CO_1209522777663116210361765 | 12095227776631162103617657775541447062984555078968892898566803526182229538183615614273296037982433724395043365581665215939046920001542845738059649138812419 | 10385205615717982735817045956559410107662288006299863279693145122739732907502554379377905520844199347911893427327381770061620783096838650245627537353239215 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
3.5227042,
2.96105278,
3.09428048
],
[
2.04052269,
3.5271171900000002,
2.9331982
],
[
4.42679134,
3.48606982,
3.98114225
],
[
3.41846827,
1.9037435200000001,
3.12448618
],
[
3.88898879,
3.03504211,
1.9801404
],
[
2.01995085,
4... | [
true,
true,
true
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_10k_val_192"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000847466027271689602818 | 10008474660272716896028182524230325142543427027052545057644548870322382037028601494162797929105417892057314940302327851636949526963464898173203931515629442 | 2025-04-16T21:51:46 | DS_tku3ae1rtxiy_0 | 1 | DLPOLY | NPT-PME-SHAKE | -26.582058 | [
[
1.4659166402145312,
-2.5067561355945136,
1.2075399860887785
],
[
-0.18831708912028003,
0.6039065901376031,
-1.150893388353775
],
[
-1.241103843278469,
1.7381784972758638,
0.11052786320516624
],
[
-0.243265546483774,
-3.222117280963309,
-1.789035980107994... | [] | null | null | null | null | null | null | 4.979803 | 1.765202 | null | CO_1019771013443304363078585 | 10197710134433043630785851541704039358179493290333082396556762351166229365571419970498382429454165885499210037903775034586028165867587599268403429738927372 | 12743881059659140096324091580230164145846496319822889797914539743118363338704345192087336864570243106818484272630923636923907406734757018215928157635606406 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
] | [
[
8.411767769470215,
6.396487769470215,
6.1944577694702145
],
[
8.138807769470215,
7.126517769470214,
5.55178
],
[
8.994757769470215,
5.63451,
5.77853
],
[
7.826607769470215,
9.321027769470215,
11.981058769470215
],
[
8.021847769470215,
8.84757... | [
true,
true,
true
] | H64O128 | HO2 | A2B | [
"H",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1... | 192 | 2 | 0 | [
0,
0,
0
] | [
"water_90k_train_43873"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000826240825379014205998 | 10008262408253790142059989850713151193691327917887553554116865724712534505736705621166609790182065631851833777768755296178678898102219768892653611612248744 | 2025-04-16T21:27:46 | DS_tku3ae1rtxiy_0 | 1 | DLPOLY | NPT-PME-SHAKE | -26.177559 | [
[
1.8427077967018957,
2.079567156334723,
-2.2955293289136587
],
[
-0.5885556787097602,
-2.333672441037756,
0.27929855874889203
],
[
-1.3424372043648625,
0.35099121789101023,
2.106093010912156
],
[
3.0605424335617752,
0.26662018029081735,
1.5467821193971343... | [] | null | null | null | null | null | null | 5.581868 | 1.738265 | null | CO_1155952002935914191989779 | 1155952002935914191989779156193364245519746552044350628104875781377447490866510563387676818736858329338550013460646576500766030200920932718016577617983234 | 12056178866080954119054863766548241894553007186300188068619222707908670621171256733040750585818457455573821072084307605932886386289481798521740751973988701 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
] | [
[
9.647417769470215,
4.11111,
1.56291
],
[
9.556107769470215,
3.12021,
1.51544
],
[
9.245467769470215,
4.58395,
2.34374
],
[
5.00001,
6.861237769470215,
10.076287769470214
],
[
4.33474,
6.44289,
9.467437769470216
],
[
5.89695,
6... | [
true,
true,
true
] | H64O128 | HO2 | A2B | [
"H",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1... | 192 | 2 | 0 | [
0,
0,
0
] | [
"water_10k_train_4256",
"water_90k_train_68539"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000835734572601903584751 | 10008357345726019035847512176844178883298992441475807350448898808596238686086925802938828516025027179608805253606954362746623236022536062218636826448361608 | 2025-04-16T18:55:36 | DS_tku3ae1rtxiy_0 | 1 | DLPOLY | NPT-PME-SHAKE | -24.556523 | [
[
0.7515225155373774,
-1.4227302766806647,
0.209422857767301
],
[
0.2228770209865172,
1.050574748531256,
0.12656392830690721
],
[
-0.5830527672402877,
0.35353452567418253,
-0.1223632424594068
],
[
0.40660097864228556,
-0.5952424316537528,
0.087396554804488... | [] | null | null | null | null | null | null | 5.484997 | 2.003943 | null | CO_2094802191567595263111493 | 2094802191567595263111493572845129048372138940247810847648222065761146136997435234100859545085962260834726132989014982393273174312651501077153390935326092 | 2002905590320946415031467541168921074120092449008685531766029075887243832565633924172412179279344173868839994856205975491246618569711375314514578611820873 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
] | [
[
7.878677769470215,
7.8407377694702145,
11.617283769470214
],
[
8.582527769470214,
8.563287769470215,
11.711207769470215
],
[
8.352087769470215,
6.939077769470215,
11.748029769470214
],
[
7.684397769470215,
2.9204,
8.749377769470215
],
[
7.6682877... | [
true,
true,
true
] | H64O128 | HO2 | A2B | [
"H",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1... | 192 | 2 | 0 | [
0,
0,
0
] | [
"water_90k_train_52897"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000897557999746518766218 | 10008975579997465187662182895296390910377089742504123757689649774890668653971001317552865339598414036841070094093734943566800387307687130257071860554262910 | 2025-04-16T15:44:35 | DS_tku3ae1rtxiy_0 | 1 | i-PI | DFT-PBE-vdW-TS | -6,353.938801 | [
[
1.930555598919712,
-0.994551727367813,
0.21239708384719855
],
[
-1.1776823766333109,
-0.1727436501865526,
-1.7683313299092993
],
[
0.5054623226189175,
1.2085548808092792,
3.332787985700236
],
[
-2.088396272070187,
-0.20668592035218633,
-1.863421640101784... | [] | null | null | null | null | null | null | 3.581002 | 1.47515 | null | CO_9638875431632307664629548 | 9638875431632307664629548777234627458848116422027889712030964489929902146337541573801650419909761335913430788051239834396125626905212715925443424299061903 | 10060349024803913581778870337206976870668183570164083326808419568695354753310119467873238866422350105339441832661545239196915825291135531114370137545862438 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
134.45499999999998,
234.6821,
139.5586
],
[
135.8773,
234.53300000000002,
139.6209
],
[
136.5628,
234.15,
138.4236
],
[
135.9403,
233.7357,
137.3236
],
[
134.5172,
233.8409,
137.2701
],
[
133.8007,
234.2639,
138.3744
],
... | [
true,
true,
true
] | C6H6 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 12 | 2 | 0 | [
0,
0,
0
] | [
"benzene_10k_val_316"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000885585284672475358623 | 10008855852846724753586233894213628255482961974380968391514965420121905561567499362206883695165342018360440774506962691265315045765710599747018998277724312 | 2025-04-16T17:10:24 | DS_tku3ae1rtxiy_0 | 1 | i-PI | DFT-PBE-vdW-TS | -6,354.152612 | [
[
0.37336060071498817,
-0.010917589022277033,
-0.9172955336653292
],
[
-0.27094556410696724,
0.3732600652543828,
0.12019482648266387
],
[
-0.6865010849711976,
-0.05399909455641069,
-0.08531963719812043
],
[
0.6734252306539489,
-0.6466865447960409,
0.117356... | [] | null | null | null | null | null | null | 1.721843 | 0.825237 | null | CO_7144151847249603563491153 | 7144151847249603563491153663489742692568359764582949341836080991482487268330435951048878082405859335871476431454769482593994124494373136239778810906434786 | 5704547131142258314370027515649546765865117586961202099654558316857638420525469993852176299278213123805037202336836873676276313921573784775178130675112838 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
67.08700000000002,
310.65,
73.38100000000001
],
[
67.32800000000002,
311.862,
74.02000000000001
],
[
66.25700000000002,
312.50300000000004,
74.66200000000002
],
[
64.97500000000001,
311.91,
74.70900000000002
],
[
64.74200000000002,
310.668,
... | [
true,
true,
true
] | C6H6 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 12 | 2 | 0 | [
0,
0,
0
] | [
"benzene_10k_test_5231"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000840881492345238670606 | 10008408814923452386706060403933388535225417208858795886760295418505869700156006220874172079565851235631245154028827193642691776159551617266250507902106606 | 2025-04-16T16:28:19 | DS_tku3ae1rtxiy_0 | 1 | DLPOLY | NPT-PME-SHAKE | -26.469102 | [
[
1.131522619611353,
-0.8329083645988902,
-1.5604851928750956
],
[
-1.2614156142185866,
0.9058468759594319,
1.7247442815686722
],
[
0.2612712115771891,
0.0004808130952814594,
-0.08962720701874893
],
[
-1.148712171278011,
0.021437547808982625,
-0.0358625911... | [] | null | null | null | null | null | null | 6.302835 | 1.761511 | null | CO_4361566904123838585414991 | 4361566904123838585414991137975016392477590765951425479646744670463639315444608374393542659740403114175339229997742701865704105487338671467563246307607870 | 6603078490051091448899418590009146978093343557171222210935895122476051863729628223569206504432813849725394665934683629258306464335376029039506013803063873 | [
[
12.442877769470215,
0,
0
],
[
0,
12.442877769470215,
0
],
[
0,
0,
12.442877769470215
]
] | [
[
3.06323,
6.293597769470215,
5.24506
],
[
3.54042,
5.85285,
4.42691
],
[
2.37464,
5.67682,
5.67533
],
[
10.818467769470216,
9.633887769470215,
9.131527769470214
],
[
11.177287769470215,
10.397677769470215,
8.561847769470216
],
[
9.... | [
true,
true,
true
] | H64O128 | HO2 | A2B | [
"H",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1,
8,
8,
1... | 192 | 2 | 0 | [
0,
0,
0
] | [
"water_10k_train_1582",
"water_90k_train_8572"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000850396732941533957951 | 10008503967329415339579515411196410062054177338677273785465021950936074417265199301832699765352083848034534046732433374430689707887747386847408686713078054 | 2025-04-16T18:31:03 | DS_tku3ae1rtxiy_0 | 1 | i-PI | DFT-PBE-vdW-TS | -7,381.333028 | [
[
-1.3206909230767905,
3.024816244260996,
-2.565802913696511
],
[
-0.23621348410580215,
3.330063416757626,
-1.7901725442135865
],
[
0.416812158698034,
-2.261703722969574,
1.8124693220821604
],
[
-2.8457919919825954,
-0.41620094504845223,
-0.271258189755561... | [] | null | null | null | null | null | null | 4.18056 | 1.91153 | null | CO_1120417490222017959808926 | 11204174902220179598089265715166018114265372781044741518618307258258581185590169675405693493981291831495400244352209591591875218398120205960651638761066309 | 2466086561148232855665075089881234846377258050431991454477468103167801755400122130685656777476916327895178630401994262020204095902634350219676019272941531 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
6.661423410000001,
4.358536340000001,
4.287383610000001
],
[
5.20697054,
4.05433687,
4.156658070000001
],
[
4.43855673,
3.2181072400000006,
4.83847815
],
[
3.0870080800000004,
3.288935950000001,
4.907358400000001
],
[
2.295289350000001,
4.253... | [
true,
true,
true
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_10k_test_248"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000869504083782606376437 | 10008695040837826063764371028196690821908121215929779743544961511596358605635247554303099550977416140383091313869058593279322669507123574906932513579947709 | 2025-04-16T16:29:32 | DS_tku3ae1rtxiy_0 | 1 | i-PI | DFT-PBE-vdW-TS | -6,353.914101 | [
[
2.2290272725853533,
-0.4556847807421515,
0.9931404842562094
],
[
0.5457333312518537,
0.8026788641366283,
0.6626098630906847
],
[
2.084474764662722,
-0.012335513683125965,
-0.694038122297329
],
[
1.3245453268183023,
-0.14020138314313813,
-1.53777416987995... | [] | null | null | null | null | null | null | 2.926691 | 1.495725 | null | CO_6671312542963275123430389 | 6671312542963275123430389767453772843188367517808383565072486595721960449081395445567235698229259192283700668258214851336193973018839570484742006780063447 | 3468903152196504516699383356066363247340316979852819605141320401809878093411887081065802151140135488180732132985538105678587986696316373379605275331752434 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
61.989999999999995,
316.629,
71.18699999999998
],
[
62.98299999999999,
316.157,
70.317
],
[
62.596999999999994,
315.762,
69.05899999999998
],
[
61.23899999999999,
315.721,
68.713
],
[
60.266999999999996,
316.162,
69.55099999999999
],
... | [
true,
true,
true
] | C6H6 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 12 | 2 | 0 | [
0,
0,
0
] | [
"benzene_10k_train_7947"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
End of preview. Expand in Data Studio
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
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/10.60732/62c08514This 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_tku3ae1rtxiy_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
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.
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
294980
Number of atoms
23733532
Elements included
C, H, Li, N, O, P, S
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:
- Downloads last month
- 6