Datasets:
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
sequence | atomization_energy
float64 | cauchy_stress
sequence | 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C71
|
C
|
A
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
"C"
] |
[
1
] | 1 | 71 |
[
[
3.76983526,
-6.52954602,
-2e-8
],
[
3.76983527,
6.52954602,
2e-8
],
[
0,
2e-8,
8.37432626
]
] |
[
[
1.1228278290079505,
0.5986133049384398,
0.3554513784399688
],
[
4.817898323484508,
-2.9389832605744237,
4.0286714596337605
],
[
4.940075065301612,
-3.043052852906942,
8.1388778807161
],
[
3.652760463455191,
-5.095989013479953,
4.058659496647598
],
[
3.690956848907511,
-5.271685048347389,
8.248679025053464
],
[
4.9126587154454935,
1.264762234739375,
4.066476112261664
],
[
5.039534255369697,
1.2078325693992868,
8.215187518145347
],
[
6.1433412277310335,
-0.8362514104788007,
8.263574955217436
],
[
3.690025702956313,
-0.8847997603744557,
8.29762839911566
],
[
2.431664792983364,
-3.0714920944471826,
8.249204688251996
],
[
3.671910931619736,
3.5297584517191862,
4.091535034383458
],
[
3.6626920633123405,
3.457532737026872,
8.181109627956573
],
[
2.5231885553763687,
1.3896968055089731,
4.150362911196435
],
[
2.4597314461116926,
1.3559155560347926,
8.26001805059637
],
[
1.246171936995541,
-0.8344454785986783,
4.09396030964406
],
[
2.447476047550863,
-3.0835082320519165,
4.082764498491661
],
[
1.182223731289945,
-0.8694659707263414,
8.155736662284115
],
[
6.182648282115601,
-0.9251401547017896,
4.0372770072102
],
[
1.1815468585620825,
0.6897481514653369,
6.159676308682516
],
[
4.967118017399004,
-1.5731708861866778,
6.196551140058378
],
[
4.841943653265517,
-1.6089200302459028,
1.9295615034839424
],
[
3.651909951931995,
-3.7757923091140397,
6.082387041909884
],
[
3.649295759659868,
-3.7857341405470373,
1.912640249432142
],
[
5.000425533090899,
2.697281299932046,
6.160503363293027
],
[
4.986261621166376,
2.7470054151225654,
1.9154377968723393
],
[
1.0872045444883598,
0.6079408959971652,
2.0212031861728317
],
[
3.7131247288457097,
0.6497795594226349,
6.058959207806961
],
[
2.438830949381245,
-1.5750019015892167,
6.151492826381051
],
[
2.3998398071244793,
-1.5741394238091257,
1.9837201138656726
],
[
3.7652696212471963,
4.879709579064535,
6.122111606211885
],
[
3.63661072310534,
5.005601436297791,
1.9022927076033596
],
[
2.453255624319116,
2.956490891129856,
6.065518070942511
],
[
2.3350132332079774,
2.838556832949986,
1.968362952913123
],
[
3.6455160508023674,
0.6228765142430047,
2.0107988395298926
],
[
6.114590316331981,
0.6497927395685916,
2.065660139604011
],
[
6.1720521800125,
-0.8384915056011865,
6.685305630524635
],
[
4.862466635330504,
-3.068498040273567,
6.633631341047219
],
[
4.880032598547184,
-1.6091014899990808,
0.3931735243159082
],
[
3.6720985130734594,
-3.7168139923730044,
4.5871531819491
],
[
3.706827781168074,
-3.7155401534927,
0.29416511464084544
],
[
4.876798233990199,
2.70950552062516,
4.65615229044651
],
[
4.910867290842397,
2.720630681426754,
0.34412703476809803
],
[
3.791908367245831,
0.6536801108284549,
4.593390309791109
],
[
4.965911029173084,
-1.6634434958813062,
4.696867246409136
],
[
3.6517267789930097,
0.607545136388556,
0.419890981605401
],
[
2.4046757141236395,
-1.5485815439096615,
0.37729019111372664
],
[
3.5918588954839494,
4.880863541911511,
4.522138623904701
],
[
3.5621216810066882,
4.959364476712482,
0.3932620610636882
],
[
2.5004131344229785,
2.8284892587413215,
4.615601709478473
],
[
2.399940351983303,
2.80366802838359,
0.426896028505353
],
[
1.205417870105103,
0.6416403462959518,
4.626181994063564
],
[
2.356271066949953,
-1.6392624978513615,
4.5558260061796565
],
[
6.08042000057875,
-0.8315451234075153,
2.479616062304176
],
[
6.1680906119946926,
0.5572253205743785,
0.41906703149054997
],
[
1.1093837283155494,
-0.8056310527547235,
2.555561571086552
],
[
4.873090785134076,
-2.9904716728806515,
2.503364137586017
],
[
3.6682336767930304,
-5.240484987804888,
6.611747712498317
],
[
3.6852335981824003,
-5.1683165372821245,
2.5008372617095858
],
[
5.043988843528148,
1.228618983823348,
6.725458521434592
],
[
4.921999274063425,
1.373790958066953,
2.5055528648650673
],
[
3.68264059573458,
-0.8033089405445996,
6.641827301096155
],
[
6.106536100988981,
0.6528219978329992,
4.569310855803739
],
[
3.6462386140251004,
-0.8169003313693031,
2.3737875240765853
],
[
2.4306730624510577,
-3.031195341442138,
2.4792586393218703
],
[
3.673462859677845,
3.4965448121357388,
6.716930700720903
],
[
3.668039009175452,
3.4771194679167516,
2.485824382274467
],
[
2.4157364885040398,
1.476145519451012,
6.60601952642299
],
[
2.3967635860933654,
1.3556401259631703,
2.4731498329818655
],
[
1.2045854893075603,
-0.8876192875966471,
6.641481692393163
],
[
2.4220683003773646,
-3.013268658689385,
6.683682763177367
],
[
6.198066871780702,
0.5500212208536168,
6.15487907545649
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6598953087708062095155250252948413900770140934873042797690065378599886308711266056404947673707655628373443723678929360740462690653298909362507952966955589
| 1 |
VASP
|
DFT-PBE
| null |
[
[
2.40115343,
-0.97120272,
1.01516365
],
[
2.03682513,
-1.1989496,
0.91772804
],
[
-0.58572036,
0.07574774,
2.724327
],
[
1.04036667,
-3.61090321,
-0.00732359
],
[
-1.45085513,
2.5115711,
-1.60719892
],
[
1.01457135,
2.7514396,
-1.75539596
],
[
-4.91407588,
3.46854915,
1.33834995
],
[
0.01714462,
-1.45257311,
-0.44966181
],
[
-2.19895261,
2.16095929,
-2.51234822
],
[
-0.89302459,
1.76226015,
-1.42182089
],
[
1.10621419,
-2.54421113,
-3.04597168
],
[
-0.57697819,
1.25355084,
3.68658677
],
[
-2.1849587,
-2.33635835,
-3.28005466
],
[
-1.94536656,
0.19279119,
-0.93501567
],
[
-2.21678855,
0.47619786,
-1.60199805
],
[
-2.30037143,
2.78937762,
-1.58924589
],
[
-1.63234721,
0.63180487,
2.77179203
],
[
-3.11664036,
2.66827889,
0.13828507
],
[
0.35252925,
-2.30570927,
-1.1388346
],
[
-2.46919508,
-0.33694528,
-2.0021964
],
[
1.03306621,
2.10100888,
1.169406
],
[
0.09066457,
0.50907633,
2.39228496
],
[
1.11112893,
2.23719861,
0.51079176
],
[
-1.82352113,
1.23307291,
1.2936854
],
[
-2.990257,
1.58643312,
1.15675145
],
[
2.67814969,
-0.06366768,
-1.50954729
],
[
0.12839948,
-0.98533127,
3.10594155
],
[
0.60866116,
-0.04019325,
-1.845502
],
[
-0.56534516,
1.34485938,
-0.21229609
],
[
-2.62573142,
2.59451598,
0.5131053
],
[
-0.53366342,
-1.36973894,
2.94840586
],
[
-1.77372758,
-4.7931361,
3.28977824
],
[
2.57257961,
-1.51829815,
0.42489377
],
[
0.25824446,
0.38773059,
-1.37304013
],
[
1.9518374,
-2.14305423,
-2.94383873
],
[
2.08238222,
-2.0345739,
0.30996508
],
[
2.87436855,
2.48540149,
0.10579374
],
[
1.46740752,
0.20472597,
-1.12967075
],
[
-0.29424978,
-0.76997174,
-0.50847031
],
[
-1.06986157,
-3.21686107,
2.86066641
],
[
2.12871637,
1.6631527,
-1.41241528
],
[
2.09362586,
0.22487104,
0.82705849
],
[
-4.6976849,
0.39259174,
1.17340287
],
[
1.76858662,
2.12194415,
-1.48290783
],
[
1.93106836,
-0.91732171,
-0.864358
],
[
-0.39855035,
-2.1776003,
0.46990598
],
[
3.89868097,
3.04389958,
3.59733161
],
[
4.28719321,
-0.75803096,
-1.33735292
],
[
-2.50808381,
-0.06301459,
-1.60289231
],
[
0.08336645,
-0.92197476,
-2.18085538
],
[
-0.26732026,
0.33559106,
-0.66051371
],
[
0.16657365,
-1.17683508,
2.60572124
],
[
1.9045126,
-1.05972048,
0.36232486
],
[
2.16466279,
0.67809319,
1.36590139
],
[
0.99215637,
-1.25648378,
-2.28256709
],
[
-0.41030453,
-0.66982091,
-0.81509943
],
[
0.18281166,
0.62749978,
1.94324072
],
[
-2.38002094,
-0.32780127,
0.39132463
],
[
-2.96312988,
2.40985873,
-1.88517274
],
[
-0.97708072,
-1.19899512,
0.24205707
],
[
-0.2347513,
-1.00993409,
1.36718219
],
[
4.85562369,
-2.96403789,
0.84766614
],
[
-0.95681726,
-1.03464939,
0.05808961
],
[
-0.52695316,
-0.55429765,
-0.29575859
],
[
1.59408777,
0.05794737,
-2.60203064
],
[
-0.09103612,
1.64919498,
-0.76116548
],
[
1.39880917,
-2.57555076,
1.77206359
],
[
-0.55793115,
0.43237382,
1.86671634
],
[
-0.403392,
2.06531256,
-0.04600895
],
[
0.43849959,
-1.15684772,
-0.70966913
],
[
0.81977528,
0.38599731,
-1.75515572
]
] | null |
[
[
-1.0998913257476103e-19,
1.553071770478362e-25,
-2.5708514272715753e-21
],
[
1.5530389908572522e-25,
-3.1098267838049767e-20,
1.9769661750714898e-21
],
[
-2.570908548567439e-21,
1.9770278882039833e-21,
-5.888909990018126e-20
]
] | null | null | null | -629.095294 | null | 2.939628 | 6.161993 |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
MD_1024398629573454165794357
| 2024-08-16T14:15:44 |
8619791184303698645848539537911495851111470203445140786913102112020776609573828609592573644605123095013185023981173485852855378115616773565762411800510385
|
PO_8619791184303698645848539
| null | null | null |
[
"BR_training__2798",
"BB_training__12113",
"RR_training__8422",
"CA-9_training__15844"
] |
[
"DS_fw7m5d8b0fa9_0",
"DS_tag5zubl21w8_0",
"DS_l7inbtql4ea9_0",
"DS_9cdtww9pcjqd_0"
] | 2023-12-01T23:56:36 |
10006739107943251760407788179255662956230389065902949979454144306835131288231749893898116877590062651160255735776088927070571910171905911575448515285244079
|
CO_1000673910794325176040778
|
CA-9_RR_training
|
[
"Daniel Hedman",
"Tom Rothe",
"Gustav Johansson",
"Fredrik Sandin",
"J. Andreas Larsson",
"Yoshiyuki Miyamoto"
] |
Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
|
[
"C"
] | 1 | 20,012 | 20,013 | 1,100,042 | 0 | 20,012 | 0 | 20,012 | 0 | 20,012 | -472.411887 | 12,796.940875 | 0 | 2023-12-01T18:56:20 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
|
10.60732/4096ff5c
|
4555954141398471482891720168072588904030732255097069979636046100118434410671170285239596069827102625810475292303058871627883106029206704697328518585583126
|
DS_tag5zubl21w8_0
|
CA-9_RR_training__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_tag5zubl21w8_0
|
C50
|
C
|
A
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
"C"
] |
[
1
] | 1 | 50 |
[
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] |
[
[
1.3589071155658945,
4.765029762880233,
4.912526316109757
],
[
4.9744724365631585,
5.544480289424234,
5.377045656104535
],
[
5.397929937790948,
4.333157713640448,
5.916647357803571
],
[
3.398293669320396,
2.616183595027807,
6.004800065250419
],
[
2.382166428258157,
0.8334556403456646,
4.724203121357167
],
[
4.969676099510734,
6.272092764382995,
2.1203192659561902
],
[
0.0758814155466048,
0.5967314709914844,
4.016292585182935
],
[
1.0200941884222847,
1.6659737015254936,
6.268434965768507
],
[
0.2428433256928734,
2.5827067887055377,
2.0189748064291737
],
[
5.922594883721023,
1.9620684021403871,
3.4354915263925934
],
[
3.034686093896259,
4.797042455345026,
5.825704570340569
],
[
1.6616713605039901,
2.056548211254781,
3.8088672455271637
],
[
4.826317117063325,
1.5472113661465758,
2.6555259197725234
],
[
3.2226676012425703,
5.345037998635599,
3.598557230870593
],
[
4.903661073031201,
4.692774803098912,
2.311832822895486
],
[
4.5280700186574405,
1.537663503504843,
5.584457967708529
],
[
3.3169941576705977,
2.966766202609506,
3.688842007312664
],
[
1.6505691946415098,
1.0408618470171833,
2.593178195462157
],
[
5.876504468717751,
4.370150961068547,
3.462546132563087
],
[
3.6220916826258116,
1.7292732288649884,
3.2818788378218895
],
[
3.74359179700143,
0.991604986057521,
4.442298675438136
],
[
3.5771909742058643,
4.15656845085537,
2.79013175073662
],
[
2.593824122493034,
2.986268377933447,
1.2108411672425046
],
[
0.6894509826171725,
1.3377378531140316,
1.4518969435316016
],
[
4.956308751950087,
4.1123457675648805,
1.022077976789549
],
[
5.364007093773286,
0.4706841889208646,
6.081533527970755
],
[
5.597850679060801,
3.123956318673346,
4.042334213124649
],
[
3.2359375845708516,
0.6623019073369314,
0.6295097345761818
],
[
1.9955206628578583,
5.779652358368354,
4.010060267312379
],
[
0.48155726247189656,
4.113798741494026,
5.983419081222811
],
[
2.3426383751038027,
4.336453747802682,
0.6778278834959411
],
[
1.2002119763032475,
5.148228947742203,
2.1776476658351576
],
[
1.052195559751591,
5.0020980112637226,
0.7503106139022978
],
[
2.759921146226138,
3.630982289495992,
5.06988101360064
],
[
5.313425714216255,
2.9292589450419566,
5.34969461455302
],
[
0.39095754703903257,
2.789707804085545,
5.7557306524943606
],
[
5.6330436007831395,
5.697139853279397,
4.070287125493301
],
[
5.106639252597161,
2.283803756214512,
1.4015698312652982
],
[
5.769042740975487,
0.51702799009059,
1.1216540198970415
],
[
2.403511600877739,
1.8858501453710157,
0.3925544589122112
],
[
0.4693901949858726,
0.5596418033927424,
5.540444614370753
],
[
2.6532876123647386,
6.282714843390605,
5.879938524703887
],
[
1.2439119011489872,
5.8181725941646825,
5.9188715042855105
],
[
0.8189147611258811,
3.8798316729331432,
2.524810063669324
],
[
2.893704321804813,
0.7257069807770573,
2.542442304469795
],
[
3.9629016150008076,
3.1260075130476324,
0.9260830744846361
],
[
3.5728768638815467,
6.234525905052,
1.6910991490337604
],
[
2.8386209636405875,
4.973658214795796,
1.7988016125153885
],
[
0.9654398748424387,
6.1886100155925865,
3.142021002680399
],
[
4.256474915565913,
5.925241214605489,
4.232216871968738
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7335008911519439565748412422307850041814359312451567112484323869203224889462887668932194013164216988197679331988875156235612552893778977558560093392935300
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.52478045,
-2.04046484,
0.32484318
],
[
0.66017879,
-0.0246311,
2.14200698
],
[
-2.86923424,
-1.86505189,
3.59978416
],
[
-0.45177344,
-0.13765313,
-3.01379656
],
[
0.04424767,
-2.11188828,
-1.32050053
],
[
-2.1249205,
-0.03626094,
-0.49959388
],
[
0.24577852,
0.6465347,
2.46918266
],
[
1.27170305,
1.3784639,
2.34469036
],
[
-1.67966095,
1.39329463,
1.39292566
],
[
1.94715768,
-2.53324621,
-3.17615727
],
[
0.01658315,
1.24295645,
-0.47636852
],
[
1.18481126,
0.47096329,
0.6317387
],
[
1.45923565,
-0.85793056,
-1.78729431
],
[
0.61559089,
-2.01011349,
-0.25998655
],
[
1.94454477,
-0.70107923,
-0.71760151
],
[
-2.52476669,
3.16898606,
-2.01007168
],
[
-4.54584809,
8.56470831,
0.39197671
],
[
-5.78066179,
2.24210298,
-1.28151297
],
[
0.99045424,
-1.96799355,
-2.90821805
],
[
3.5344832,
-3.69712102,
-2.73164319
],
[
4.50088679,
-0.87349523,
2.72782864
],
[
-1.46629805,
4.53912279,
2.47141156
],
[
-2.10790676,
2.12736019,
2.33252125
],
[
0.37811878,
0.94515236,
-0.82890864
],
[
-2.49418946,
1.67603528,
-1.062693
],
[
2.57633409,
-1.02532763,
-0.90693518
],
[
-1.90579193,
1.56825746,
0.78812681
],
[
-2.24547716,
2.38411258,
-5.90279134
],
[
-1.16118571,
-0.1888455,
0.39853216
],
[
0.85777242,
1.83556468,
0.40411063
],
[
0.72756854,
-1.04329194,
2.21794688
],
[
1.16602693,
0.00706452,
-2.57910717
],
[
-0.74880487,
-1.7721299,
-2.024175
],
[
4.46358573,
-2.23144078,
-3.05337468
],
[
0.26823601,
-2.02934835,
0.42032103
],
[
0.67615614,
-2.84720651,
0.31865299
],
[
-2.2309677,
-2.23327275,
1.75812202
],
[
-0.59467326,
-1.13268155,
1.49810424
],
[
-0.04092233,
1.79115031,
1.75639843
],
[
-0.59273096,
-2.65170235,
-0.77646657
],
[
-3.4263401,
3.82944456,
-3.01249088
],
[
-1.39760593,
-2.22791248,
1.59429783
],
[
3.13910369,
0.65859946,
2.85201849
],
[
-2.4583564,
-4.47584537,
4.18349465
],
[
3.53021578,
1.19748893,
1.89043035
],
[
3.99110346,
-2.8728155,
0.41567264
],
[
0.31857848,
-1.28403192,
-1.15165008
],
[
-1.4117055,
0.91027852,
2.46933232
],
[
3.74569027,
2.02218334,
-2.61600838
],
[
-1.5192024,
2.27253304,
0.30295332
]
] | null |
[
[
-2.784971530586104e-15,
-6.188773269415747e-19,
3.2818728079727023e-18
],
[
-6.18876912630182e-19,
-5.790748803757022e-16,
1.2506682206417834e-24
],
[
3.281873356578848e-18,
1.2505082077368502e-24,
-3.1977696189511767e-15
]
] | null | null | null | -364.194156 | null | 3.515381 | 9.704257 |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
MD_1024398629573454165794357
| 2024-08-16T14:30:17 |
9226944165962311368056482496944102879219650617363608657301853506565331038113789056933018753158599863820558677047770342480497097115830273448157368805463035
|
PO_9226944165962311368056482
| null | null | null |
[
"BR_training__9348",
"BB_training__6142",
"RR_training__19825",
"CA-9_training__33526"
] |
[
"DS_fw7m5d8b0fa9_0",
"DS_tag5zubl21w8_0",
"DS_l7inbtql4ea9_0",
"DS_9cdtww9pcjqd_0"
] | 2023-12-01T23:56:37 |
10007558701955273964781745170564918640812875432979900665563872022256995290018826335510724821287497252537647494156766790723133639657397563408203608652706622
|
CO_1000755870195527396478174
|
CA-9_RR_training
|
[
"Daniel Hedman",
"Tom Rothe",
"Gustav Johansson",
"Fredrik Sandin",
"J. Andreas Larsson",
"Yoshiyuki Miyamoto"
] |
Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
|
[
"C"
] | 1 | 20,012 | 20,013 | 1,100,042 | 0 | 20,012 | 0 | 20,012 | 0 | 20,012 | -472.411887 | 12,796.940875 | 0 | 2023-12-01T18:56:20 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
|
10.60732/4096ff5c
|
4555954141398471482891720168072588904030732255097069979636046100118434410671170285239596069827102625810475292303058871627883106029206704697328518585583126
|
DS_tag5zubl21w8_0
|
CA-9_RR_training__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_tag5zubl21w8_0
|
C72
|
C
|
A
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
"C"
] |
[
1
] | 1 | 72 |
[
[
3.76932627,
-6.52866449,
0
],
[
3.76932627,
6.52866449,
0
],
[
0,
0,
8.36421072
]
] |
[
[
0.7587708059808288,
0.31728761013582846,
0.9478819585599697
],
[
4.610549391940258,
-3.3116796214743127,
4.668076709021722
],
[
4.506143049747104,
-3.1993253533733963,
0.49511016929650087
],
[
3.3641676086260452,
-5.424518405903982,
4.680131878648244
],
[
3.3032534491329733,
-5.455224086019996,
0.47955248643097925
],
[
4.5382593303778,
1.0860701054359088,
4.662649925464478
],
[
4.624564237024533,
1.1489105903247956,
0.448409100594024
],
[
5.799856979205696,
-1.0491360141097914,
0.44671342415475845
],
[
3.2830432263115377,
-1.0625234323664055,
4.705685797029452
],
[
2.006373511767156,
-3.2486265632696316,
4.638880846008811
],
[
2.0065813147244214,
-3.2016737792770944,
0.484551691536216
],
[
3.2509068928650855,
3.207231957790656,
4.62163359257785
],
[
3.323671399525148,
3.2219217140397354,
0.5098970065020673
],
[
2.10814272022203,
1.1086343450729572,
4.649398088210247
],
[
1.9715252611492269,
1.0854289252963456,
0.4795140947037745
],
[
3.3495603008386516,
-1.119542568276139,
0.5548974638809537
],
[
0.7216740391630563,
-1.1275999195564723,
4.621057465743456
],
[
5.856434679598185,
-1.1452339729172527,
4.6614476538155865
],
[
0.8269374884567454,
0.3338157077320022,
6.744192079665303
],
[
4.462435977756369,
-1.8265005041686218,
6.709404072649215
],
[
4.6191714242367805,
-1.8124175219972432,
2.5653166432769376
],
[
3.2682270978487864,
-3.972560006135787,
6.709047924556757
],
[
3.254658955620769,
-4.0458553637656705,
2.531967698715226
],
[
4.52017327368256,
2.5545670486634617,
6.779896135039445
],
[
4.5402157991782435,
2.565659706638486,
2.575819582678042
],
[
0.7858672863514524,
0.3335378477713078,
2.5969080998821634
],
[
3.370519564176462,
0.41778073116460224,
6.788878460931654
],
[
1.9694329081367499,
-1.8120140505317606,
6.802279682989345
],
[
1.9848745562940082,
-1.8394435815200465,
2.5913238182370626
],
[
3.2217352853030388,
4.664823354567468,
6.773047686586124
],
[
3.2988074911042458,
4.713809425828771,
2.534256648620861
],
[
2.0243034806615547,
2.476770046294434,
6.803787833824267
],
[
2.011292934868659,
2.4326979702214646,
2.5713269978161155
],
[
3.3279581035189683,
0.3318327564664547,
2.572114906465939
],
[
0.8294599215966294,
-1.08787789263319,
0.45483524004809284
],
[
5.721709912325337,
-1.065614950862356,
7.2983417831078885
],
[
5.905289445089332,
-1.1124709147605056,
3.104493824035973
],
[
4.58960369817702,
-1.7880648200098035,
1.0335746356600848
],
[
3.311103975728553,
-3.936013913340311,
5.213733392899219
],
[
3.332785178126856,
-4.0312951362200735,
1.0293789802787185
],
[
4.539508145864313,
2.4403717624630104,
5.140905206454893
],
[
4.636077983355612,
2.642012307275747,
1.1423409080944993
],
[
3.3108382005332553,
0.3541487762795925,
5.132779208456199
],
[
4.502600599225294,
-1.8281233343009005,
5.1814784870996835
],
[
3.405307995586486,
0.3498997908562109,
0.9746985381914689
],
[
2.0768764226652188,
-1.7809600661652063,
0.8648957727646321
],
[
3.348511297337711,
4.646416437904362,
5.161788215001624
],
[
3.343371557115727,
4.725722932790123,
1.0068746531260224
],
[
2.039747616574151,
2.6145533320106105,
5.176564764228005
],
[
1.9494169940845332,
2.477437014658733,
0.9617074133853794
],
[
0.8116113701496628,
0.36422537820003853,
5.2178909074797035
],
[
2.0024968350849868,
-1.7960690932478336,
5.258897788808218
],
[
5.827674569385034,
0.3842793463406817,
1.0497110382653234
],
[
5.860766917053346,
0.3195495965216777,
5.172081798208406
],
[
0.7301562671482255,
-1.0375962079038468,
3.0814525981971603
],
[
4.514126859719591,
-3.2404962868069442,
7.324378901942391
],
[
4.52259220112307,
-3.333746442163867,
3.1537838668826117
],
[
3.265745034193254,
-5.553556088529289,
7.347211858934276
],
[
3.335031960436615,
-5.446201471694816,
3.1007786089183633
],
[
4.578068805925566,
1.1051074952288147,
7.222921193193006
],
[
4.581458598733439,
1.1641765665017632,
3.1183007103135845
],
[
3.2760171267577327,
-1.1072500070544975,
7.167269833525379
],
[
3.3192137942782463,
-1.0823058733509092,
3.0632116765326627
],
[
2.0063100363127693,
-3.2588469263821467,
7.2036675328945305
],
[
2.0510370126056405,
-3.2317929241753256,
3.115693669474268
],
[
3.2768706153050484,
3.170731369786674,
7.364401650237591
],
[
3.190147275749083,
3.1639222991568285,
3.011832922985026
],
[
2.0679107785859223,
1.0608128569833808,
7.3525534111842825
],
[
2.046114950975749,
1.003210058468241,
3.0994527978771362
],
[
0.6571591930573037,
-1.0853072962768973,
7.266218529985085
],
[
5.802279751359002,
0.38820222497278944,
2.64382814362129
],
[
5.749426296094324,
0.2930671136043115,
6.7816932693547445
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7092212078466052910591246470672453386710433326188596765224503121706956950798902391498448431291426988653340394180014671600408462043281354580737304339710086
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.22642981,
0.98051187,
2.57771669
],
[
-4.15225669,
2.71330825,
-0.02450817
],
[
1.42445555,
-2.59069985,
-0.00570983
],
[
-1.64524829,
0.02518434,
0.33183924
],
[
-0.14879453,
-0.50535101,
0.74489155
],
[
2.11378847,
-2.03275998,
-0.88247952
],
[
-0.69817626,
-0.94410547,
2.06295933
],
[
0.81907812,
-0.87311546,
2.14102338
],
[
-0.30273118,
-1.68685553,
-2.10733328
],
[
1.35814153,
-0.53551945,
1.65173996
],
[
2.55152742,
-2.0179313,
-0.93143629
],
[
2.26576778,
0.96897045,
-0.08231988
],
[
-1.20999999,
0.96717427,
1.0917222
],
[
-2.41706755,
-1.17254671,
0.53540269
],
[
2.53635957,
-1.4560659,
0.10366961
],
[
-0.08625792,
2.26939867,
-3.76316738
],
[
2.73148903,
1.84618186,
2.09590429
],
[
-0.86248664,
0.8071082,
0.06210451
],
[
-2.17565548,
0.02814721,
1.10247636
],
[
2.27000923,
-0.41626293,
1.13111346
],
[
-1.21432699,
-0.99921032,
1.47661995
],
[
0.03140171,
-1.07360917,
2.70450427
],
[
1.68075033,
1.86712803,
2.54943816
],
[
0.94988119,
-1.32972096,
-2.40311653
],
[
0.25805864,
-0.08659213,
2.09126933
],
[
-0.35499679,
0.89031121,
-1.91596174
],
[
-3.41040172,
-2.58281362,
-1.78274311
],
[
-0.00442502,
0.55397551,
-2.51113237
],
[
2.36893495,
2.3958775,
-1.46002513
],
[
0.5872121,
0.36928878,
-0.31004457
],
[
-0.17760038,
-0.8402914,
0.12802703
],
[
-0.28429791,
2.14037989,
-0.33738912
],
[
-1.80251366,
0.866923,
-1.4218184
],
[
0.40116855,
1.28483124,
-0.72259939
],
[
-2.38041819,
0.05110625,
-0.73066801
],
[
0.3688566,
-2.76258923,
-1.26401675
],
[
-3.84897794,
0.89479409,
0.06433675
],
[
-0.12507772,
-0.97128051,
-0.14429674
],
[
-0.17958497,
-2.37813052,
-1.53482756
],
[
-1.9262713,
2.45561143,
-1.49551109
],
[
-0.5983527,
4.32694816,
1.82342752
],
[
-2.89085268,
-2.90429538,
-6.11567409
],
[
0.32232729,
1.52398245,
2.61257386
],
[
2.49032255,
0.02113085,
-0.56394634
],
[
-2.94549884,
1.09697864,
1.41766546
],
[
-0.41873636,
-0.55277312,
4.97254625
],
[
-3.04647205,
0.17530135,
0.91480959
],
[
-1.61286464,
-0.65365065,
-1.06910701
],
[
0.9964026,
-4.61824467,
1.91367846
],
[
2.41255277,
2.18634451,
2.40297617
],
[
0.05527845,
-0.01528566,
-1.25401692
],
[
-0.42515989,
-0.48611428,
-3.19383473
],
[
-0.35446853,
0.02654615,
-1.12185198
],
[
-0.76990862,
0.4642536,
0.72399255
],
[
1.64402551,
-4.20409719,
0.59770843
],
[
-0.23127472,
-1.1709205,
-1.76278874
],
[
1.29767331,
0.95949088,
-2.83014643
],
[
0.61270505,
3.28861639,
-3.33481634
],
[
-1.32594143,
0.01769479,
0.68624017
],
[
0.55399221,
0.50181174,
2.86303485
],
[
-0.86047632,
-3.12710748,
-0.29160137
],
[
-0.29184342,
1.53434925,
4.25090354
],
[
-0.28712169,
-1.10809307,
1.47755593
],
[
-0.07510086,
-0.35745667,
2.96431625
],
[
-1.58188891,
-1.02035445,
-0.55169267
],
[
-0.07927226,
2.43731534,
-2.13548318
],
[
3.41884806,
3.1092152,
2.56618445
],
[
-0.97673944,
-0.26388909,
-3.05110847
],
[
0.55039262,
1.33025867,
-0.42950018
],
[
3.54256298,
-1.11434807,
0.39927488
],
[
1.53156104,
-0.83718895,
-1.73137236
],
[
2.80753019,
2.3128335,
-1.96548926
]
] | null |
[
[
-2.485237770986718e-20,
8.203355779180325e-26,
1.185415497379076e-22
],
[
8.20327121462582e-26,
-7.29421279767613e-20,
1.0614352916490401e-22
],
[
1.185417431579373e-22,
1.0614376896786387e-22,
-9.592987851441809e-20
]
] | null | null | null | -644.703043 | null | 2.919085 | 7.361619 |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
MD_1024398629573454165794357
| 2024-08-16T14:47:57 |
7207425973225629160635066054882357629428401216376058916198597959560860764851240175438519574832107821687577157187267071367854316462229831788821449517214785
|
PO_7207425973225629160635066
| null | null | null |
[
"RR_training__16539",
"CA-9_training__39958"
] |
[
"DS_tag5zubl21w8_0",
"DS_9cdtww9pcjqd_0"
] | 2023-12-01T23:56:39 |
10007659410058396858573088010667902425766111697899858958917237072877480645215206315786486513228704777097891854929968578585472524311075900398842656790473730
|
CO_1000765941005839685857308
|
CA-9_RR_training
|
[
"Daniel Hedman",
"Tom Rothe",
"Gustav Johansson",
"Fredrik Sandin",
"J. Andreas Larsson",
"Yoshiyuki Miyamoto"
] |
Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
|
[
"C"
] | 1 | 20,012 | 20,013 | 1,100,042 | 0 | 20,012 | 0 | 20,012 | 0 | 20,012 | -472.411887 | 12,796.940875 | 0 | 2023-12-01T18:56:20 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
|
10.60732/4096ff5c
|
4555954141398471482891720168072588904030732255097069979636046100118434410671170285239596069827102625810475292303058871627883106029206704697328518585583126
|
DS_tag5zubl21w8_0
|
CA-9_RR_training__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_tag5zubl21w8_0
|
C64
|
C
|
A
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
"C"
] |
[
1
] | 1 | 64 |
[
[
16.4969479,
0,
-3e-8
],
[
0,
16.4969479,
-3e-8
],
[
-2e-8,
-2e-8,
8.53824737
]
] |
[
[
11.111101547971447,
8.521017049452555,
3.1389684405355345
],
[
5.289556296440094,
9.974918312707466,
1.2188762801909934
],
[
5.5353768123811316,
9.89364938845927,
5.406214910956156
],
[
4.895722017971139,
8.752538188488812,
1.961956109529892
],
[
4.7964323226928816,
8.81749590080097,
6.171723691908034
],
[
5.270160170146288,
6.470912793927452,
3.2551889435241423
],
[
5.386006347530875,
6.5243686691405935,
7.487864728608155
],
[
6.315699443584031,
5.7110279038534655,
3.836644101196516
],
[
6.399308769915422,
5.689113843064589,
8.151427771544872
],
[
4.754140923512864,
7.547604084949412,
1.2678059928696614
],
[
4.741071206966501,
7.572713914805934,
5.354462123219971
],
[
5.446221540328709,
6.400966233032267,
1.8496323095012983
],
[
5.46669127339381,
6.527486760641997,
6.045402715723692
],
[
7.586240097359686,
5.500591848100437,
3.206417020597362
],
[
4.8824769333537,
7.6424296795514985,
8.402991092220638
],
[
7.699472993389579,
5.368351149195203,
7.369871612328229
],
[
8.78075884304422,
5.606553052793791,
8.083539991760482
],
[
6.3314789458172775,
5.620713884447022,
1.020125525409789
],
[
6.3429692250867875,
5.655083285850605,
5.251816765414049
],
[
7.533845794231683,
5.333952716405875,
1.7538914030009625
],
[
7.6370739511064425,
5.429603825110165,
5.973569584824785
],
[
9.850560355665644,
6.39801707062954,
3.141743803996184
],
[
9.863547402814772,
6.350465598008996,
7.460247845046119
],
[
10.762288595251853,
7.334717070190935,
3.8206134453379565
],
[
10.715657817305576,
7.229550172011092,
8.13400623557798
],
[
8.761171208585196,
5.642448118481525,
0.9839700563161392
],
[
8.9330268334017,
5.589389469683278,
5.328193603492414
],
[
9.923007365695275,
6.25004374062186,
1.6693804221993565
],
[
9.967563632196123,
6.359879749718838,
5.999682783886484
],
[
8.96605455129157,
5.624972729772338,
3.899456140223064
],
[
4.619378834476199,
7.5710247955161645,
3.9859042769428914
],
[
4.980065950276972,
8.891417896131944,
7.606803450113154
],
[
4.7299019530951805,
8.88114245217373,
3.346106418063641
],
[
10.93189898708096,
8.442391925732434,
7.4724721334412
],
[
10.84964141902653,
9.64546650340351,
3.855249780640579
],
[
10.832915648299986,
9.690112348315587,
8.192326046491162
],
[
10.958722872796987,
8.45038438045113,
1.7518024235039293
],
[
10.974743213781457,
8.505437325014396,
6.059645864843
],
[
10.188484001443456,
10.750475462414537,
3.1311850572390023
],
[
10.260543484729109,
10.848452475698485,
7.395587859576441
],
[
9.265303247402516,
11.482472753916598,
3.8541230730581524
],
[
9.358236153694454,
11.66462758826142,
8.204806999440247
],
[
10.887194417799961,
9.655193770215055,
1.1009016844147212
],
[
10.874354998356731,
9.706506362009511,
5.311170803310979
],
[
10.172938765601817,
10.76548735819859,
1.793237681384708
],
[
10.287310610831698,
10.82568652591445,
5.9921369283056825
],
[
8.136121808965008,
11.935973193536585,
3.116886482857241
],
[
8.261603688390224,
12.112922910898137,
7.459826816502335
],
[
6.8989782358019145,
11.807058616949067,
4.000749630413839
],
[
7.0452106364459866,
11.850440136032676,
8.227432248866965
],
[
9.319466033160682,
11.607110006195127,
1.116382209257668
],
[
9.244403755601766,
11.515707501741263,
5.311890491855827
],
[
8.149343785847007,
12.094785849689933,
1.8023779618393576
],
[
8.170199877119778,
12.016209886885035,
6.131407954289138
],
[
5.85943345866273,
11.054930429872325,
3.2740851001359124
],
[
6.01790164530495,
11.138503297895939,
7.6114590089004315
],
[
5.36959436716134,
9.914115175457772,
3.9663586862032014
],
[
5.097255812216298,
10.10887978176624,
8.360876352957197
],
[
6.856071990708256,
11.891129049902753,
1.0885513690060178
],
[
6.922643929286587,
11.866587685351469,
5.334966645841859
],
[
5.976153657549531,
11.025641256950074,
1.8704629768536667
],
[
5.935003825653551,
11.043592730722716,
6.149704143499409
],
[
10.759151377212264,
7.2244856256520436,
1.027515367540233
],
[
10.719903808539758,
7.315394356765126,
5.237970107910332
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10454131936683026926833949674573903715536385114950905216857372150139102646526656942446162917260434633131902469418433733387611112820932330982270916249104727
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.86457697,
-2.56023729,
-0.08559124
],
[
-1.07676653,
-0.53127572,
-0.26395512
],
[
-4.33481091,
0.0049988,
1.93651737
],
[
-1.20185983,
3.64716217,
-0.79920728
],
[
2.90264732,
1.05158348,
-1.30826042
],
[
1.42871517,
-1.13319902,
-1.29100598
],
[
2.07818594,
-0.56737376,
1.47075671
],
[
1.0575584,
0.05117011,
3.31983564
],
[
-0.48274245,
0.31856743,
-1.16683797
],
[
2.1544308,
-1.12754371,
-3.08758436
],
[
0.86239434,
-0.10117021,
2.71273469
],
[
-3.44943414,
1.63775199,
-0.55887751
],
[
-1.512231,
-0.63584315,
0.14863525
],
[
1.11915477,
-1.53702558,
-2.1969985
],
[
0.13056352,
-0.30548018,
-3.88086979
],
[
-6.96295926,
0.11423244,
-0.68154599
],
[
4.88030797,
1.86132027,
3.0597521
],
[
0.74386579,
0.35826401,
1.47793455
],
[
1.63200653,
1.28569269,
2.45204245
],
[
2.44506386,
1.49553935,
0.69290273
],
[
0.07868273,
-0.65708129,
-0.74561406
],
[
2.56726649,
-0.77195525,
-1.19805398
],
[
0.49816714,
-1.41359136,
-2.3892978
],
[
-1.4227516,
-1.96104401,
1.13937062
],
[
-0.55425243,
0.31222553,
2.23783615
],
[
1.07660484,
-0.4586237,
1.046522
],
[
-0.29634071,
1.35453484,
-1.2927473
],
[
-1.90655992,
0.51624971,
1.7289998
],
[
-1.56925895,
-1.44147601,
0.75041285
],
[
-4.17828788,
0.31605174,
-0.25178288
],
[
1.4181117,
0.14836299,
-0.46652652
],
[
-3.06586513,
-1.40872349,
0.41711108
],
[
0.36967007,
-3.40083405,
-1.80708734
],
[
1.04261715,
2.09585646,
-0.74927391
],
[
-0.15155659,
3.74553515,
1.75557376
],
[
-0.19469149,
0.45777439,
-0.66143218
],
[
1.77801364,
-0.7181228,
-0.41174364
],
[
0.36712463,
-0.80171428,
-1.75061286
],
[
1.52022263,
-1.63736712,
3.98732112
],
[
1.07602686,
-1.31325479,
3.65942994
],
[
-1.2078108,
1.11002019,
1.61037093
],
[
1.83505264,
-0.93550951,
-0.65039452
],
[
-1.99655515,
2.81869967,
-3.07925299
],
[
-0.1557079,
-0.08937271,
-0.90738617
],
[
2.31884418,
-1.42664354,
-2.59233787
],
[
-0.79537421,
-0.23073319,
-0.05112705
],
[
-0.96949352,
0.65681133,
5.74010904
],
[
-1.77846305,
-0.15200059,
3.32488168
],
[
0.19714424,
0.01462796,
-3.80437747
],
[
-2.50222873,
0.45961604,
1.02760736
],
[
-0.70217167,
0.95092955,
-2.55423544
],
[
1.29472278,
0.68574741,
-0.31515137
],
[
-0.99419759,
-0.74024889,
-2.54474855
],
[
-0.00809665,
-0.04087241,
-5.44641652
],
[
2.43253971,
-0.1043944,
0.52680366
],
[
-3.2685795,
-2.3395467,
-2.24789018
],
[
-0.08143407,
2.61231448,
2.12476805
],
[
4.32326038,
0.43705745,
-1.82003784
],
[
2.64376755,
-0.14714468,
0.57414739
],
[
-0.45661636,
-0.91700984,
4.24853392
],
[
-1.20476392,
0.72190382,
-0.62536366
],
[
2.35204313,
0.48153686,
-0.48005522
],
[
-1.25257954,
-0.31407306,
-0.76954862
],
[
-0.02573988,
0.19830897,
1.76229084
]
] | null |
[
[
9.808188854296064e-22,
3.65591677093256e-24,
-2.640412275725114e-21
],
[
3.655912574948248e-24,
9.644729508346179e-24,
1.3767857994796342e-22
],
[
-2.640412208171649e-21,
1.376785485195265e-22,
-4.9927833999035464e-23
]
] | null | null | null | -568.591722 | null | 2.992129 | 6.997168 |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
MD_1024398629573454165794357
| 2024-08-16T15:16:47 |
3083156710690112491251663883898715546689364664677217533215593808298146087811807019076990865913365319825062058366654563116481162843634894142233348138489824
|
PO_3083156710690112491251663
| null | null | null |
[
"BR_training__10570",
"BB_training__5020",
"RR_training__14530",
"CA-9_training__3094"
] |
[
"DS_fw7m5d8b0fa9_0",
"DS_tag5zubl21w8_0",
"DS_l7inbtql4ea9_0",
"DS_9cdtww9pcjqd_0"
] | 2023-12-01T23:56:35 |
10009935140990785505356445479274608484272220809865918684104920835237525436802502983886481863127913220487886076815673137287911126507814958743155389009736945
|
CO_1000993514099078550535644
|
CA-9_RR_training
|
[
"Daniel Hedman",
"Tom Rothe",
"Gustav Johansson",
"Fredrik Sandin",
"J. Andreas Larsson",
"Yoshiyuki Miyamoto"
] |
Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
|
[
"C"
] | 1 | 20,012 | 20,013 | 1,100,042 | 0 | 20,012 | 0 | 20,012 | 0 | 20,012 | -472.411887 | 12,796.940875 | 0 | 2023-12-01T18:56:20 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
|
10.60732/4096ff5c
|
4555954141398471482891720168072588904030732255097069979636046100118434410671170285239596069827102625810475292303058871627883106029206704697328518585583126
|
DS_tag5zubl21w8_0
|
CA-9_RR_training__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_tag5zubl21w8_0
|
C50
|
C
|
A
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
"C"
] |
[
1
] | 1 | 50 |
[
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] |
[
[
9.507147607753943,
7.359904915440943,
9.847880134240752
],
[
6.7249551497001265,
9.08483654322367,
7.693433649747742
],
[
1.604146497006543,
1.472405567735669,
8.94696442301881
],
[
5.213428809320259,
5.180213737575371,
4.865246519689612
],
[
0.441938288616307,
9.366418747606016,
2.9540109690349445
],
[
3.325056869186395,
8.518046510463241,
3.987936827693693
],
[
1.7750482616171865,
7.307167122302209,
2.2966256941462033
],
[
6.357063112824988,
2.902630611917981,
1.2481622721575176
],
[
0.1502434006717595,
8.370781736239783,
0.6298394242416185
],
[
9.829037479601908,
0.7635359325726336,
9.544408112588812
],
[
8.644415741597475,
1.2874630771643585,
6.21162533738935
],
[
7.982601191034254,
4.297740753385359,
9.817455863837742
],
[
7.166923310500913,
3.395402067168346,
0.43565433992290004
],
[
8.310345711319089,
0.0970603221610505,
4.143111136943835
],
[
5.508284454122152,
9.411696287368901,
7.069191413677439
],
[
3.798193807141808,
2.891327936418243,
2.22425887859595
],
[
3.794030184104545,
4.131005109486266,
2.914431723298533
],
[
4.117014736639235,
1.1665775398818172,
9.536698091784213
],
[
8.759769729588976,
8.544331734943977,
9.234741159355073
],
[
0.8156112425833506,
8.313803991137561,
1.9572211311245742
],
[
1.5225982307754402,
1.7974478042553725,
5.279068488851531
],
[
2.7826367443560773,
7.62364992894562,
3.3073755331842682
],
[
4.135730809145187,
1.3948291031565485,
0.8423102817400391
],
[
7.504074871408245,
8.758893645355894,
8.57000403015456
],
[
0.8975745223740645,
2.2475751676046203,
4.137104530003312
],
[
0.7769897050757381,
2.2152925276247397,
2.65709384378312
],
[
1.0494100405436482,
5.538719514478084,
0.738464178167737
],
[
4.3712345195741324,
5.904220078176427,
4.182442513483955
],
[
4.482934709803936,
0.3725044420283795,
6.8346739848711415
],
[
1.056819141550088,
1.474563957947955,
0.2277236548373255
],
[
2.991119715180104,
2.1284463945089347,
1.36425367350566
],
[
9.882304479968676,
3.0319679792685084,
3.420815703229715
],
[
9.704474066977538,
1.3025498291166304,
7.030481258686106
],
[
4.285990794374216,
8.800821803899241,
4.772549734415796
],
[
8.992931121071104,
4.997111133791203,
9.584877129813401
],
[
5.153927414117948,
2.316707794673475,
1.6111710560796797
],
[
3.102667447371398,
1.1800439006633305,
8.574410027504683
],
[
4.7456318989915225,
4.294248405289605,
3.886054695367138
],
[
2.4589918067397725,
1.5391418261861252,
6.085988124635296
],
[
9.307372528565857,
9.726791785806064,
3.387926727839801
],
[
8.080308810463652,
0.7334992013120731,
5.173813996701995
],
[
4.884198472555276,
9.38828398776062,
5.813180849466768
],
[
1.922186353800783,
5.854207447499299,
1.7596811707028857
],
[
0.3738795615841055,
1.28379059679899,
8.19391752357002
],
[
3.3034110247412056,
1.0349448098610776,
7.155880093406161
],
[
9.92694571223008,
6.0016725352006155,
9.929109697232768
],
[
2.9207905023135936,
5.310987567362124,
2.628900296239763
],
[
3.5672984056802717,
6.354332255666008,
3.2899981141894443
],
[
9.573886064157772,
9.484393994808762,
0.0113825011699665
],
[
1.4925053517968967,
1.8738160938281438,
1.514830263927372
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8364996468423680717506577643293364328391178434230752706893136506913143988455072564940995721921015962394905470267928971355793222260447956777550676768545868
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.97723425,
1.34833423,
-0.51063128
],
[
-3.86331838,
0.59492539,
-1.24911795
],
[
4.01418317,
-0.14288819,
-2.42827772
],
[
0.66520599,
-1.35579251,
0.11601767
],
[
-0.09110499,
-2.39234449,
-2.38090858
],
[
3.52046634,
5.23359463,
4.29829561
],
[
-0.23553837,
0.87984719,
0.68497035
],
[
-1.92400066,
-0.97695655,
-0.39013916
],
[
2.47049309,
-0.22468036,
5.30809748
],
[
2.60547459,
1.62001043,
2.5134988
],
[
3.2482451,
-0.00530951,
3.78917059
],
[
0.58711947,
-1.03945625,
0.46849516
],
[
0.83932397,
1.48877443,
-0.27478413
],
[
-0.32467473,
-0.36324202,
-1.50848972
],
[
1.94353802,
0.83638369,
0.14109283
],
[
2.64746266,
0.03733003,
-1.52130018
],
[
-2.19588471,
-0.93794554,
-1.51045551
],
[
-0.51276908,
-1.26960556,
-2.29398572
],
[
-2.62927514,
-1.64691268,
-1.19092628
],
[
-0.30857432,
0.66024249,
-0.95980425
],
[
1.61313855,
0.3985742,
-0.24775682
],
[
-2.61663414,
-7.23628744,
-5.78117244
],
[
1.17651572,
1.77947626,
0.02964027
],
[
4.62434914,
-1.17041071,
1.88691817
],
[
-0.74744306,
0.42535329,
-2.53328165
],
[
0.33084982,
0.71118446,
3.81882519
],
[
-0.42117946,
0.11912035,
-0.27794005
],
[
3.58308242,
-0.11535497,
2.89419702
],
[
0.7760055,
-1.96110693,
-1.50352099
],
[
-2.92237257,
-0.75530462,
1.42641788
],
[
-1.61222761,
-0.20917759,
4.40701153
],
[
0.58005775,
-0.83026571,
0.25874376
],
[
-3.83913529,
0.37598389,
-2.73095859
],
[
-0.59256611,
0.78369415,
-0.24919333
],
[
-0.8617012,
-0.33716213,
0.44094377
],
[
-2.67314719,
-0.29005835,
0.46466077
],
[
-3.26350423,
1.71599162,
-0.23269859
],
[
0.1234628,
1.52665068,
1.17211988
],
[
-0.28289586,
-1.12357492,
0.86353539
],
[
0.68033044,
-0.73639857,
-0.61096728
],
[
0.20240281,
1.05102223,
1.44125768
],
[
-1.27778492,
0.41588581,
0.57774157
],
[
-1.94055362,
2.73575498,
-0.31037405
],
[
-0.47879542,
-0.8754022,
1.80202982
],
[
0.04350272,
1.02182544,
-0.50984372
],
[
0.05146182,
-0.72222707,
0.70653244
],
[
2.43018626,
-1.88587778,
-0.83898743
],
[
-4.17522936,
2.35008871,
-0.80917423
],
[
-2.71061041,
0.74482559,
-2.94962929
],
[
2.76694181,
-0.25103008,
-3.70489661
]
] | null |
[
[
3.865513523810109e-20,
-1.9608574866482505e-21,
8.92974520576328e-22
],
[
-1.9608781226222452e-21,
-1.2498893141316295e-21,
-8.641113841178461e-21
],
[
8.93052306631568e-22,
-8.640882988889013e-21,
-4.499821448433039e-23
]
] | null | null | null | -401.493376 | null | 2.965565 | 9.624582 |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
MD_1024398629573454165794357
| 2024-08-16T14:13:10 |
10221580615349789164227772601459653460948906621859862357111512476566640819426203095118877933801690725884398097406355105185166615023683009583552797001785512
|
PO_1022158061534978916422777
| null | null | null |
[
"BR_training__7848",
"BB_training__9632",
"RR_training__8721",
"CA-9_validation__5620"
] |
[
"DS_fw7m5d8b0fa9_0",
"DS_tag5zubl21w8_0",
"DS_l7inbtql4ea9_0",
"DS_07zjrtacjg3z_0"
] | 2023-12-01T23:58:31 |
10015420438547329998780248289267683403437296924285540568712667863774686711755402225074675921376755687347231142249764378671481138717896966683970661856810805
|
CO_1001542043854732999878024
|
CA-9_RR_training
|
[
"Daniel Hedman",
"Tom Rothe",
"Gustav Johansson",
"Fredrik Sandin",
"J. Andreas Larsson",
"Yoshiyuki Miyamoto"
] |
Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
|
[
"C"
] | 1 | 20,012 | 20,013 | 1,100,042 | 0 | 20,012 | 0 | 20,012 | 0 | 20,012 | -472.411887 | 12,796.940875 | 0 | 2023-12-01T18:56:20 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
|
10.60732/4096ff5c
|
4555954141398471482891720168072588904030732255097069979636046100118434410671170285239596069827102625810475292303058871627883106029206704697328518585583126
|
DS_tag5zubl21w8_0
|
CA-9_RR_training__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_tag5zubl21w8_0
|
C71
|
C
|
A
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
"C"
] |
[
1
] | 1 | 71 |
[
[
3.76983526,
-6.52954602,
-2e-8
],
[
3.76983527,
6.52954602,
2e-8
],
[
0,
2e-8,
8.37432626
]
] |
[
[
3.6776548339805957,
-5.795292497337664,
0.0986229989775744
],
[
3.792078044823482,
-2.882234715770673,
3.6778250414682763
],
[
3.6447136764358885,
-2.809935523827148,
7.90332265506403
],
[
6.1889345973721595,
1.5000812610217777,
3.6551123746954635
],
[
6.209112301297317,
1.4405573418453557,
7.842710801992136
],
[
3.7355498207145237,
1.4396519449680356,
3.6445826641575696
],
[
3.7762047044362017,
1.5268212640216532,
7.947955817475013
],
[
4.916585072841997,
-0.6009885385029363,
7.763959720252255
],
[
2.4091163168517644,
-0.66784599649323,
7.851308716305239
],
[
4.905912031688206,
3.778271349755134,
7.818634621155055
],
[
2.4064135745246054,
3.7301041196384843,
3.739980483629267
],
[
2.371851573921531,
3.599324897019191,
7.880215228759852
],
[
1.1698407290512391,
1.541706921048391,
3.6699742916365845
],
[
1.1775513992701034,
1.491094591665046,
7.895056454530102
],
[
3.779224270420489,
5.880365765467636,
3.6370683948063784
],
[
5.041481301810155,
3.7188228923362043,
3.717953911949347
],
[
3.731126601014533,
5.896902111865544,
7.790909075749338
],
[
4.993275020070467,
-0.6782844652778475,
3.6475037901563434
],
[
3.693753425493975,
-5.674128334355381,
5.737398961434421
],
[
3.69173897959707,
-1.3968828738503356,
5.702429211709329
],
[
3.691807100552815,
-1.3544326725479245,
1.6157100958131465
],
[
2.451817389418668,
-3.636388526338024,
5.834625063041143
],
[
2.482169803442506,
-3.5455366289092862,
1.6444633383155047
],
[
3.6932834844570746,
2.9804376741443384,
5.840848966328178
],
[
3.713530628856033,
3.0622380536562344,
1.6330683290698746
],
[
3.73036173024886,
-5.711006893545925,
1.6562192946297198
],
[
2.5648770143147672,
0.8005556564268815,
5.7323016963584426
],
[
1.2388056031150771,
-1.3254003423731642,
5.67978503372124
],
[
1.2355710090852339,
-1.293755821414236,
1.6221901496589877
],
[
6.137936188293051,
-1.3957498016142853,
5.750664661024298
],
[
6.227967921889361,
-1.3687915362395966,
1.52320293325155
],
[
4.9534704205227875,
-3.599304622754143,
5.800245857816291
],
[
4.985986983870353,
-3.5173994439607656,
1.6208793933017518
],
[
2.4875900005185865,
0.8015325320671198,
1.6540826889756524
],
[
5.004540834568811,
0.750467498916812,
1.5490538149613597
],
[
4.865004150983779,
-0.6681711717356601,
6.238985277625276
],
[
3.652039672642865,
-2.8885557020375487,
6.2124174695346
],
[
3.701703031155608,
-1.4365620244859163,
0.0043352168180872
],
[
2.4587822355651716,
-3.50878709710559,
4.23606256889324
],
[
2.4119119114304515,
-3.4870151846683286,
0.0801166661891166
],
[
3.701134769518836,
2.9135187036264805,
4.167891050672182
],
[
3.7199361820954646,
2.9976669774313263,
0.0166698592917476
],
[
2.4736082470482446,
0.8697704076083145,
4.174001874027366
],
[
3.8054727606912713,
-1.4553197675723355,
4.293052210193663
],
[
2.4499382430572685,
0.8339273235736354,
8.361637650891693
],
[
1.1386494868444599,
-1.3413433524568246,
0.04679162761247781
],
[
6.288567835300554,
-1.3451804954066322,
4.260880477594715
],
[
6.176654733786254,
-1.3646831296548436,
8.318536745505643
],
[
4.958119155225557,
-3.541730223901471,
4.221853179480892
],
[
4.926489181758324,
-3.5939778329497445,
0.0057490477123982
],
[
3.7842845867747705,
-5.766559155030503,
4.181396467531131
],
[
1.2345366415917924,
-1.4157679567489192,
4.2694819991099395
],
[
4.988185742512188,
-0.6136782676443172,
2.103027635655058
],
[
4.965135387419268,
0.7550462286687124,
8.330706992865506
],
[
3.718249107602887,
5.85135910255153,
2.1450824332727745
],
[
3.6904784586765444,
-2.837258618705797,
2.1788095869553747
],
[
6.219606354063499,
1.4893375521448236,
6.227853794795883
],
[
6.2181141779005324,
1.530638357016163,
1.9547344866081822
],
[
3.8246341570626274,
1.5348316417765335,
6.270161393660326
],
[
3.665438876869822,
1.4834480876862643,
2.1098204768243556
],
[
2.547939671141231,
-0.6422500493459538,
6.24258230206313
],
[
4.941960626746167,
0.7963980947449235,
4.122486535868136
],
[
2.556599359816495,
-0.5272869545242163,
1.9993132800548268
],
[
5.008466630208916,
3.741249332600774,
2.1305236606064977
],
[
2.3858776984852677,
3.703892046789769,
6.295427998779518
],
[
2.429796128571292,
3.7589820778842835,
2.1676947826310755
],
[
1.1680003708544926,
1.519403173518162,
6.33125436474786
],
[
1.1726325559653674,
1.5572828228778663,
2.110702461092214
],
[
3.663667472375927,
5.921940631849293,
6.257635341108121
],
[
4.929547918567306,
3.6799614566682686,
6.360504553099628
],
[
5.035840268899314,
0.8279249015260567,
5.733031351489307
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6279143627082454236678969881457914274108887319510875851198773858312238059492409566926570574195808034988414122140921884867518745433973642628382681684893203
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.2015291,
1.60146853,
-3.14922108
],
[
-4.39790504,
2.88648017,
1.73140063
],
[
1.3622051,
-2.18863436,
-1.72233741
],
[
1.4950368,
1.10405466,
-0.90146032
],
[
0.61789355,
2.55711685,
0.92451523
],
[
-2.12905625,
1.95877506,
-0.73641648
],
[
-2.16867685,
0.51853993,
-3.14124674
],
[
0.07385457,
-3.73195602,
1.93160964
],
[
1.88113159,
0.81308241,
-0.10910659
],
[
1.02088392,
-1.59024758,
4.12954364
],
[
2.89190873,
-0.6948328,
-1.58631143
],
[
1.9120301,
3.70546912,
-1.26805359
],
[
2.63578171,
-0.94306136,
-0.23582103
],
[
-0.63821723,
0.51959395,
-0.23290939
],
[
0.61995067,
-0.93037192,
2.76746152
],
[
-1.48861146,
0.70328374,
-1.04978693
],
[
-2.25632966,
-0.85552431,
2.58126224
],
[
-1.1267977,
1.05260201,
1.1182864
],
[
1.43588006,
-2.9018379,
0.0004197
],
[
0.13702971,
-1.37572618,
1.56622518
],
[
1.68185467,
-0.16536264,
-0.29757679
],
[
-1.82060363,
3.13725088,
-2.61043054
],
[
-1.75042217,
0.621068,
-2.39066186
],
[
0.17950013,
-0.2048256,
-2.69850565
],
[
0.0815373,
-2.15248908,
-0.71781777
],
[
-0.97882009,
-1.40530174,
-2.8717649
],
[
-2.10674686,
0.17765698,
-0.01827952
],
[
-0.9914092,
-1.07030451,
3.63304713
],
[
0.33096373,
-1.31133012,
-0.31989941
],
[
2.20739537,
1.23089317,
1.2709508
],
[
-0.46253607,
0.62672756,
1.68416181
],
[
-0.80016722,
1.11942005,
-1.08930493
],
[
-1.24812135,
-0.89448256,
-0.98714693
],
[
-2.15152909,
2.63400937,
-3.13704863
],
[
-1.71912775,
1.94933327,
-0.79886486
],
[
3.58078807,
1.15794616,
0.57836229
],
[
1.54001859,
1.27061384,
4.13813986
],
[
-0.71370292,
3.33406067,
0.02669243
],
[
0.87527129,
-3.69971774,
-0.51606553
],
[
0.17490311,
-1.66238065,
-2.19822754
],
[
0.35379132,
2.14708322,
2.29038498
],
[
-1.173443,
-0.18926248,
1.0968621
],
[
-0.42858495,
0.68189379,
1.70154498
],
[
1.19653436,
-0.50641039,
-4.27487717
],
[
0.96149228,
-1.40486805,
0.88430513
],
[
1.38713137,
-0.10443902,
-2.27565256
],
[
-1.77379537,
-1.41953285,
-2.0637815
],
[
0.77320305,
-1.09785227,
0.5749531
],
[
1.37288338,
-1.58669139,
0.96632096
],
[
-0.70755636,
0.6930785,
1.62503025
],
[
-3.13950821,
1.7460317,
0.05504393
],
[
-2.1768234,
-0.44530348,
-2.60816129
],
[
0.29715275,
-2.68486328,
-0.39983389
],
[
0.02269636,
0.79483133,
1.90694379
],
[
0.3774496,
1.71360323,
-1.34099238
],
[
1.71342137,
0.94965143,
-1.60450398
],
[
1.50007594,
0.16893526,
2.78365912
],
[
0.10801147,
-0.36705842,
5.89732367
],
[
-2.76658177,
0.35720258,
1.4561982
],
[
3.82232972,
3.11430664,
-0.19934586
],
[
-3.97567489,
0.26622027,
1.33071077
],
[
2.5435005,
-1.27944171,
2.19288404
],
[
-3.40075855,
-4.46535549,
0.69126296
],
[
-0.29893356,
0.13771381,
0.95888314
],
[
1.0744974,
-1.47019215,
0.85484047
],
[
0.69965141,
-0.7281655,
-1.6791044
],
[
1.55668715,
-0.68821696,
-0.8822779
],
[
1.55867643,
-0.15189729,
1.1548078
],
[
1.50942205,
-0.56925845,
0.06463512
],
[
1.36369608,
1.54804181,
-3.02609899
],
[
-3.3393159,
-2.06032281,
-1.4299065
]
] | null |
[
[
-9.794258191871587e-21,
5.159136556355518e-22,
-1.0352773913329461e-22
],
[
5.159134224822166e-22,
-1.1126167716877486e-19,
1.1832644126419097e-21
],
[
-1.035284388781914e-22,
1.1832714608979152e-21,
-3.9352184332754705e-20
]
] | null | null | null | -629.646385 | null | 2.969772 | 5.909723 |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
MD_1024398629573454165794357
| 2024-08-16T15:28:33 |
364017234667756811142281252547016280887039333241560286652608419098993741980040909566637705237153873983761753720693501080135054706157020864909647059622021
|
PO_3640172346677568111422812
| null | null | null |
[
"RR_training__3367",
"CA-9_training__16500"
] |
[
"DS_tag5zubl21w8_0",
"DS_9cdtww9pcjqd_0"
] | 2023-12-01T23:56:37 |
10020649768780827521367530941587759733817654862386143925870032068591028975693016979352309366545175059544947752839295154738956657751312872633970524446997489
|
CO_1002064976878082752136753
|
CA-9_RR_training
|
[
"Daniel Hedman",
"Tom Rothe",
"Gustav Johansson",
"Fredrik Sandin",
"J. Andreas Larsson",
"Yoshiyuki Miyamoto"
] |
Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
|
[
"C"
] | 1 | 20,012 | 20,013 | 1,100,042 | 0 | 20,012 | 0 | 20,012 | 0 | 20,012 | -472.411887 | 12,796.940875 | 0 | 2023-12-01T18:56:20 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
|
10.60732/4096ff5c
|
4555954141398471482891720168072588904030732255097069979636046100118434410671170285239596069827102625810475292303058871627883106029206704697328518585583126
|
DS_tag5zubl21w8_0
|
CA-9_RR_training__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_tag5zubl21w8_0
|
C71
|
C
|
A
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
"C"
] |
[
1
] | 1 | 71 |
[
[
14.38210956,
-0.12806844,
-1.7e-7
],
[
-0.12652036,
14.68266368,
-3.6e-7
],
[
-2.1e-7,
-3.7e-7,
15.12901014
]
] |
[
[
1.492433133100828,
2.0780273019590463,
5.945356428324828
],
[
0.026314462235375202,
5.700067402603048,
6.246741519081677
],
[
9.62941368033338,
0.5419106262485455,
6.741804044450166
],
[
9.075442654420478,
10.367452904279826,
6.8663825841578365
],
[
9.728508399241925,
5.32870931180093,
6.632959018392652
],
[
4.785486848979331,
0.7296025997215476,
6.581132043689052
],
[
4.79229428335276,
10.356772270222628,
6.748865023923291
],
[
14.141046112477154,
10.325386182351567,
7.081271353272432
],
[
4.826861701499402,
5.603215250530843,
6.330495966385485
],
[
13.242862931028785,
9.34705905957468,
6.803020903031563
],
[
13.540171439574376,
4.43816376624063,
6.18583653133221
],
[
8.512348347985261,
14.284188812271784,
6.829686475242575
],
[
8.692431870419421,
4.4967864071900285,
6.563200849786053
],
[
3.729425802192791,
14.264895476777335,
6.651954250559114
],
[
3.8342934678671465,
9.456514519762521,
6.747453218397432
],
[
13.217719283955248,
14.179735549312586,
6.525267741051961
],
[
3.800070026815973,
4.681683121709809,
6.282142777289876
],
[
14.293221103639688,
0.4484845113650256,
6.309287830342959
],
[
4.84775686371111,
7.072493953908093,
6.248508949496081
],
[
11.10970750549423,
5.413493281091997,
6.320556438332828
],
[
6.232149109197359,
0.7560294289092702,
6.785025997858256
],
[
6.341849444992524,
10.498775437702488,
6.75528393819316
],
[
6.298294911627805,
5.665295398269212,
6.485450143507411
],
[
1.4413621483005317,
0.5403910965076452,
6.295294253590812
],
[
1.2784200464428175,
10.387759252270975,
6.903576592508754
],
[
4.742826203225205,
2.241317085760644,
6.422788307182969
],
[
1.4847129168464028,
5.727412443591751,
6.317341783118809
],
[
-0.007396578161656297,
7.010090762912265,
6.659610812341235
],
[
0.0266803396905954,
2.015021248417557,
6.2025264725176035
],
[
9.432693464235237,
11.787895996818012,
7.041397959983466
],
[
9.670869121097006,
6.78671219472778,
6.711474309690749
],
[
9.489795067456466,
1.9794837489132802,
6.688463659683925
],
[
4.706997977244095,
11.786159438380013,
6.794492268856216
],
[
14.205227274306942,
11.800719350701266,
6.811824250740403
],
[
10.747494035029035,
10.073390389064896,
6.873538593063941
],
[
13.262990891316221,
12.728291803639213,
6.657087749335451
],
[
13.529787462768839,
3.0229955547146714,
6.151139089286664
],
[
7.052335351128284,
13.014803336695177,
7.036482240457619
],
[
7.3543862617950335,
8.147148967071008,
6.722611524897303
],
[
7.130743596907935,
3.19024943518759,
6.43073416248423
],
[
2.2862763573693288,
12.764771914448158,
6.6336745270788775
],
[
2.3186549860575707,
7.978002564286775,
6.827899817697683
],
[
2.3837705659597135,
3.166681658925093,
6.080533491228724
],
[
12.13649789213665,
2.8702778127396686,
6.383835540272868
],
[
10.829338059320353,
11.542952637820566,
6.787579907691808
],
[
11.108604953978729,
1.9955542027836237,
6.671433669534484
],
[
6.144405416899418,
11.971575032769735,
6.860832653868864
],
[
6.245126743260537,
7.1718073766983235,
6.454677397848541
],
[
6.243576135821994,
2.242844976334157,
6.59163832996637
],
[
1.3519156178455323,
11.802680397405506,
6.744702585182091
],
[
1.4180042176122243,
7.102808194066012,
6.726647890697841
],
[
11.130195280946198,
6.852945222640445,
6.3222204424686215
],
[
13.373272240108825,
7.8821823307256915,
6.629941279276229
],
[
11.968989764077653,
7.847715091197574,
6.532138903241113
],
[
2.348324130951512,
4.717567721475486,
6.068071990396742
],
[
8.557373908844369,
12.863067713955054,
6.99214817475956
],
[
8.594447872764658,
7.506205361232157,
6.976497345222485
],
[
8.690320269913403,
3.0650135610399,
6.580540546166897
],
[
3.687804342822733,
12.710981544189542,
6.731234992448137
],
[
3.871699657581589,
7.967689396501592,
6.4850160647308845
],
[
3.7815440402549423,
3.170275500240658,
6.302680899862842
],
[
11.740381011248845,
12.625688991441335,
6.723893696718946
],
[
11.705085996060246,
14.064225299604924,
6.676890096570124
],
[
12.082824573719645,
4.480906941462926,
6.344088868401817
],
[
7.057240211339214,
14.416598333099207,
6.95108317976547
],
[
7.54256659625952,
9.664810191811895,
6.934511124505826
],
[
7.269885161066854,
4.669789809021393,
6.365092677763888
],
[
2.278233290784631,
14.270505189907471,
6.692539804364485
],
[
2.3244477820140923,
9.380425210835067,
7.018705497371618
],
[
11.788174850357935,
9.311477372255391,
6.898676206092953
],
[
11.043105913792516,
0.5793346237035202,
6.729143011792692
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5657298129876941319609801573091684164504040153925820952046059476774495988181245961757270384825653539925934990118549868781558148941680895547087277907883179
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.44338628,
-1.25257448,
2.60545729
],
[
0.08837397,
-4.83954605,
0.03747349
],
[
-1.94638544,
1.03167725,
0.19435596
],
[
-1.16029649,
-1.35357369,
1.21482865
],
[
0.60449001,
1.73570065,
0.26709436
],
[
-0.94299121,
-1.94090926,
0.66471754
],
[
3.32091731,
1.85547303,
-0.07758781
],
[
2.54753333,
0.77110576,
-2.07346219
],
[
0.06595059,
0.17836853,
-0.2999902
],
[
0.77191043,
0.14506574,
1.75259017
],
[
-0.63211284,
2.92224134,
-0.08484448
],
[
1.53676773,
1.23960666,
0.72127087
],
[
0.39351806,
-0.76244925,
-0.25419755
],
[
1.17257178,
1.51989566,
0.32705792
],
[
-2.59844506,
-4.03266855,
-0.20504889
],
[
-1.94099725,
-1.50978092,
0.22467162
],
[
1.1932882,
-0.73833232,
-0.37980488
],
[
2.48104873,
0.8402617,
0.32268303
],
[
-1.08401709,
0.19820653,
1.08622423
],
[
1.53385017,
-1.25300805,
0.45636891
],
[
0.1251953,
-0.16350782,
-0.60437654
],
[
0.87099574,
-0.10021388,
1.07046109
],
[
0.66716453,
-0.13973232,
-0.9855525
],
[
0.35827483,
0.44959737,
0.11244631
],
[
0.90377186,
-2.01025321,
1.36335583
],
[
1.40475567,
-2.69742343,
0.88456153
],
[
-1.39746986,
-1.64083713,
-0.7359396
],
[
-2.9390841,
4.43990016,
-0.14737666
],
[
0.66263781,
2.95223679,
-2.14484826
],
[
-2.07258385,
-1.64228277,
-1.7188549
],
[
-0.93152355,
0.97833706,
-0.42366506
],
[
3.70923067,
1.77065468,
-0.10189974
],
[
-0.30094188,
1.47583317,
0.02380709
],
[
2.3361708,
-2.34403371,
0.64386295
],
[
-4.49805018,
4.60033253,
-0.37909567
],
[
-1.56026295,
0.38848409,
-0.09268494
],
[
1.32372144,
-3.86975519,
0.83477186
],
[
-0.49967328,
-3.84166567,
-0.42203675
],
[
1.32870725,
-0.33221735,
0.95179898
],
[
3.73364921,
1.28999884,
0.36715546
],
[
-0.66289497,
0.88423137,
1.14634355
],
[
6.37937998,
3.35687259,
-0.29122319
],
[
-1.95875354,
-0.34799807,
-0.626523
],
[
-2.77400044,
3.59142029,
0.55101623
],
[
0.48071642,
2.7681851,
1.39317651
],
[
-0.11314277,
0.53666812,
-0.70989049
],
[
0.3333445,
-0.86071875,
0.18283936
],
[
2.99951497,
0.17955047,
-0.08754965
],
[
-3.24736744,
-1.99028559,
-0.26750016
],
[
-2.7750942,
0.72505495,
0.12330037
],
[
-2.57019697,
-4.01017653,
-0.81394531
],
[
-3.08012981,
-0.70870178,
0.60953656
],
[
1.34821721,
0.44880913,
0.52924887
],
[
-0.54504321,
0.97945314,
0.76357303
],
[
1.85921978,
-1.67720424,
0.99775998
],
[
-1.92446115,
0.59691087,
0.19250151
],
[
-0.92636738,
0.70800835,
-1.18393675
],
[
-3.51639865,
-0.85842008,
-0.58944354
],
[
2.37256017,
2.38497045,
-0.27492699
],
[
-3.52534615,
2.8919408,
1.60744549
],
[
0.60379215,
2.03715861,
-0.46110881
],
[
1.15004348,
-1.68291561,
0.0331704
],
[
1.91126626,
4.00070971,
-0.40052881
],
[
0.90733901,
-3.18474675,
-0.66056642
],
[
0.10384925,
1.58474377,
-0.57318461
],
[
0.1370416,
0.53369209,
-1.54899651
],
[
-1.17952435,
-0.75551825,
1.46831942
],
[
-0.95079048,
0.02003319,
-2.47338929
],
[
-0.19804387,
3.21761534,
-1.36378678
],
[
2.19045037,
-5.42652525,
-2.15874411
],
[
-0.01548734,
-4.26109551,
-0.1086943
]
] | null |
[
[
2.570729428270081e-22,
-2.9920149392553693e-23,
-1.2984236001773464e-25
],
[
-2.992016302485092e-23,
2.934641216618363e-22,
-6.202741944062286e-24
],
[
-1.2984338764643727e-25,
-6.202749703599691e-24,
2.212190174185346e-23
]
] | null | null | null | -604.790966 | null | 2.795171 | 7.214561 |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
MD_1024398629573454165794357
| 2024-08-16T14:58:34 |
12188322009428347966785291782305208925523157987884342965662708920669042104140710697897005958553296572113582241374479686037783380444642138546862440812761134
|
PO_1218832200942834796678529
| null | null | null |
[
"RR_training__4871",
"CA-9_validation__5573"
] |
[
"DS_07zjrtacjg3z_0",
"DS_tag5zubl21w8_0"
] | 2023-12-01T23:58:31 |
10022801525405649632455968032858182090892771001947061448549851859387010181340621895371693532810740273581826792617394995558678707538791220059684730170225010
|
CO_1002280152540564963245596
|
CA-9_RR_training
|
[
"Daniel Hedman",
"Tom Rothe",
"Gustav Johansson",
"Fredrik Sandin",
"J. Andreas Larsson",
"Yoshiyuki Miyamoto"
] |
Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
|
[
"C"
] | 1 | 20,012 | 20,013 | 1,100,042 | 0 | 20,012 | 0 | 20,012 | 0 | 20,012 | -472.411887 | 12,796.940875 | 0 | 2023-12-01T18:56:20 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
|
10.60732/4096ff5c
|
4555954141398471482891720168072588904030732255097069979636046100118434410671170285239596069827102625810475292303058871627883106029206704697328518585583126
|
DS_tag5zubl21w8_0
|
CA-9_RR_training__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_tag5zubl21w8_0
|
C72
|
C
|
A
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
"C"
] |
[
1
] | 1 | 72 |
[
[
14.62153329,
1e-8,
0
],
[
1e-8,
14.62149288,
0
],
[
0,
0,
14.99720869
]
] |
[
[
0.3853451004988541,
0.8893104872199095,
6.105822122368654
],
[
13.590894017433177,
4.424521509679998,
6.234529217150842
],
[
8.695379506990221,
14.164938525348115,
6.091803631517763
],
[
8.707626938598379,
9.308343137471887,
6.683383375531417
],
[
8.630707288833516,
4.379690693183174,
6.6753606187427
],
[
3.782013121216429,
14.121998267912694,
6.353104197742066
],
[
3.794676974116732,
9.300563768825004,
6.942394617849191
],
[
13.52509829063643,
9.22854678201885,
6.889391032980733
],
[
3.6564183838919457,
4.460062404273787,
6.175651675554771
],
[
12.522827128422586,
8.279748311949946,
6.990896640557259
],
[
12.544131137768003,
3.448640233178755,
6.353575560011193
],
[
7.648788430301378,
13.130823644294097,
6.187857903707562
],
[
7.724512178152954,
8.25503769327121,
6.766060137569735
],
[
7.638314288240398,
3.350962370143216,
6.595555072308082
],
[
2.884695909771306,
13.102679752895614,
6.790334619555369
],
[
12.668160493707433,
13.065213207586252,
6.273026301997637
],
[
2.942559747211335,
8.331469497021923,
7.00949407916538
],
[
13.567735416070446,
14.029820435686775,
6.252778270601095
],
[
3.6943720837045877,
5.908258255429431,
6.220635803020426
],
[
10.047636069122662,
4.336484767551559,
6.807645447629975
],
[
5.303858421278802,
14.19795195315754,
6.2762369044339925
],
[
5.2512024749680375,
9.321950188811945,
6.686969058157109
],
[
5.171458383586273,
4.347573558201893,
6.330847440213585
],
[
0.4237631882639744,
14.11539432214173,
6.354967151005537
],
[
0.41660404364040243,
9.321314881639816,
7.051438272429572
],
[
3.7909456993269344,
0.9523896568424006,
6.215345387682942
],
[
0.4576675930340107,
4.431849061854697,
6.136870693547474
],
[
13.640791170476342,
5.840435151573775,
6.5231675952077985
],
[
13.533468089222477,
0.8721466181502362,
6.108890851210802
],
[
8.638743580280625,
10.696554167799333,
6.376742648107157
],
[
8.541792722412207,
5.874754862389318,
6.674563067184566
],
[
8.691420864121017,
1.084157238094148,
6.383120960963015
],
[
3.850578167456723,
10.836303030528276,
6.881469657322762
],
[
13.540063430943832,
10.668888990688139,
6.58690033314517
],
[
2.766456096124328,
3.4436219839202353,
6.122528412960966
],
[
12.616509341539707,
11.662328777996645,
6.262835098804435
],
[
12.644609439523501,
6.780319919571458,
6.887465991273284
],
[
6.196857599120534,
11.719535364499098,
6.2482353161447195
],
[
6.117295984533991,
6.832539699638628,
6.556273183530539
],
[
6.150527071000888,
1.9812016157566832,
6.23711998495204
],
[
1.3214699150597826,
11.777384128024998,
6.924838285468329
],
[
1.340417225677019,
6.957248163724277,
6.746566615742386
],
[
1.3610150148411797,
1.9457886491555243,
6.032804012642956
],
[
11.17397781107225,
1.8484212104803377,
6.340990952283153
],
[
10.129535960343315,
10.730036217794689,
6.410590448287966
],
[
10.172805749558435,
0.9619420287205329,
6.398370872619441
],
[
5.224234666174111,
10.770671390162367,
6.540729026639615
],
[
5.171160105313955,
5.819662683276443,
6.403219470188918
],
[
5.175559428963113,
1.0133745886574903,
6.131058975235925
],
[
0.4353739992940972,
10.69377008372958,
6.795091434207663
],
[
0.44826039198254547,
5.947593431999903,
6.485396675205773
],
[
10.064162350561743,
5.80944080095047,
6.765447051678487
],
[
11.0832563178604,
6.696832656308102,
6.831220609774395
],
[
11.21090333039245,
11.672554610510803,
6.188787880618429
],
[
1.3370086513976982,
3.3914229609311457,
5.981966024709333
],
[
12.633503211967563,
1.955926030308598,
6.205863702432863
],
[
7.712886306936661,
11.66660000514305,
6.221580177251636
],
[
7.606403671469658,
6.77632166889768,
6.746480531764505
],
[
7.637003905495793,
1.989474896089609,
6.447813370284458
],
[
2.8278352515082554,
11.700624800593527,
6.902435455127207
],
[
2.7490314710173624,
6.850518284980242,
6.661061680089308
],
[
2.777273251647619,
1.9522529583413128,
6.107212813530477
],
[
11.20476506548648,
13.112049503653262,
6.090054507068248
],
[
11.087376374549596,
8.215625169083253,
6.714676251239797
],
[
11.03107571867826,
3.4019489802854515,
6.545782036163536
],
[
6.250342145358769,
13.138910644834665,
6.1863511341504775
],
[
6.134852499212339,
8.310842228124743,
6.558639143173473
],
[
6.246847299817166,
3.408851930016985,
6.447246025879717
],
[
1.3568699640839699,
13.22652233439501,
6.703357407925193
],
[
1.463869464089481,
8.374070385235921,
7.112495208392475
],
[
10.213677912105629,
9.267424598247372,
6.483152342925314
],
[
10.164592550874543,
14.115093857125023,
6.1118983914414935
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8343532194738028016257003239623827112233534314578550388480912443668432369613175515700984437466708847559465132445187991778230291207586374888775701609502656
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.60793437,
2.76419082,
-0.11400212
],
[
-0.81407062,
-0.62536195,
0.70852622
],
[
-1.72158409,
-0.57526791,
1.30598279
],
[
-1.26629898,
-4.26857104,
-1.2755205
],
[
-2.75075741,
-1.37361131,
0.31590545
],
[
1.01644978,
-1.66517589,
1.33824938
],
[
3.88915187,
3.45306256,
-0.5692237
],
[
0.86695579,
1.10473319,
-0.09148957
],
[
2.12125516,
-1.5655165,
-0.12540836
],
[
1.15304427,
-1.95499089,
-1.56918901
],
[
1.0768316,
0.09499779,
-0.53431653
],
[
4.56306809,
2.05175956,
-1.17245225
],
[
-1.57139109,
1.7217625,
-1.22281195
],
[
2.55023197,
4.9431657,
0.43963303
],
[
-0.7835941,
4.53208379,
-2.21619378
],
[
-1.58039004,
1.3254206,
-1.12646769
],
[
-4.5441323,
-3.11053406,
-0.14368825
],
[
1.73016149,
1.76841562,
0.18109344
],
[
-0.2874187,
0.1646176,
1.80958063
],
[
0.76773391,
0.27244911,
-1.35231202
],
[
-0.94194898,
-2.65707194,
-0.73480756
],
[
-1.25037778,
0.08668425,
-0.44550398
],
[
0.57549944,
1.54362769,
0.26197933
],
[
-0.9391222,
-0.05440448,
-0.1737557
],
[
0.6771734,
-2.64556804,
-0.03591862
],
[
-4.0090508,
1.39383152,
-0.46006169
],
[
-1.27078337,
0.43776647,
0.13933137
],
[
-2.24690944,
1.90938142,
1.21819242
],
[
0.62156378,
2.25757412,
0.1075758
],
[
2.11437035,
0.71353173,
0.65385437
],
[
4.15560594,
-4.36354103,
0.57523796
],
[
-0.36799799,
-3.19605637,
-0.80644214
],
[
-1.63266669,
-3.32385329,
0.0233132
],
[
0.89249821,
0.35713054,
0.22010995
],
[
-0.00736934,
-1.03316712,
-0.77008901
],
[
2.02718386,
-3.33644964,
1.33360531
],
[
-1.64516564,
-0.23504374,
-0.26560535
],
[
0.44698295,
-2.04425386,
0.71719705
],
[
0.69599125,
-0.04167082,
0.37295972
],
[
0.95762543,
-0.1927117,
0.64693798
],
[
0.5713154,
-2.16802023,
-0.72725655
],
[
0.38485713,
-0.81131447,
0.37315346
],
[
-2.27504481,
-2.21406103,
-0.02337108
],
[
-0.05906935,
3.75062482,
1.02956968
],
[
2.50306512,
0.54211969,
-1.52474043
],
[
-0.33989249,
-1.2867795,
-1.10872889
],
[
1.91426017,
0.70046299,
0.23666226
],
[
0.21791955,
1.09265008,
-0.29817631
],
[
3.15242494,
0.2225253,
0.65505719
],
[
-1.91180194,
3.37698768,
0.43238106
],
[
-0.54244267,
-1.7032174,
-0.66011435
],
[
-0.20905512,
0.06272358,
0.36809776
],
[
1.55017317,
2.57194112,
-0.53728046
],
[
-4.3676464,
-1.13796646,
0.10648694
],
[
-0.40675516,
1.45317344,
0.72229673
],
[
-1.24900803,
-0.91648709,
0.0503211
],
[
-2.42364186,
0.82109358,
-0.02158833
],
[
-2.26354298,
3.54045888,
-0.49236055
],
[
1.59699787,
-3.91915547,
-0.58362222
],
[
-0.96831296,
1.22709525,
0.78245083
],
[
3.43039761,
0.48798778,
-0.763929
],
[
2.32348136,
-0.62110426,
0.51240238
],
[
-2.17321282,
1.67602434,
0.52308766
],
[
0.78949149,
0.21331683,
0.80373234
],
[
2.4952826,
-1.76698203,
-0.23160694
],
[
-2.30779697,
3.19703781,
0.49906443
],
[
3.416534,
-1.26210168,
1.12663107
],
[
-5.19819377,
1.16469796,
-1.11507265
],
[
2.35594904,
-2.54004678,
0.64711505
],
[
-2.06103871,
0.1958439,
-0.57184134
],
[
-2.31280917,
-0.2921915,
1.97173522
],
[
0.49082313,
-0.29063538,
0.65535215
]
] | null |
[
[
1.1716585958004571e-21,
-3.819222360999778e-24,
-2.4537136329622502e-26
],
[
-3.81922394500986e-24,
5.485312420663739e-22,
2.286951633246392e-24
],
[
-2.4536947219998112e-26,
2.2869514286412537e-24,
1.792102356507724e-23
]
] | null | null | null | -619.677973 | null | 2.742861 | 6.053136 |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
MD_1024398629573454165794357
| 2024-08-16T15:23:20 |
7674791261333614206544313643418223161252643621048848086831864626937267699065792304419735368495484184282904016088039343624220004000183869119764886220650005
|
PO_7674791261333614206544313
| null | null | null |
[
"BR_training__13416",
"BB_training__17234",
"RR_training__4368",
"CA-9_training__36695"
] |
[
"DS_fw7m5d8b0fa9_0",
"DS_tag5zubl21w8_0",
"DS_l7inbtql4ea9_0",
"DS_9cdtww9pcjqd_0"
] | 2023-12-01T23:56:38 |
10031084473033520304725497743085617564820094295417887945067377148179530687892942824099553197891395633133752227421777174740388578441291748112706313063450705
|
CO_1003108447303352030472549
|
CA-9_RR_training
|
[
"Daniel Hedman",
"Tom Rothe",
"Gustav Johansson",
"Fredrik Sandin",
"J. Andreas Larsson",
"Yoshiyuki Miyamoto"
] |
Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
|
[
"C"
] | 1 | 20,012 | 20,013 | 1,100,042 | 0 | 20,012 | 0 | 20,012 | 0 | 20,012 | -472.411887 | 12,796.940875 | 0 | 2023-12-01T18:56:20 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
|
10.60732/4096ff5c
|
4555954141398471482891720168072588904030732255097069979636046100118434410671170285239596069827102625810475292303058871627883106029206704697328518585583126
|
DS_tag5zubl21w8_0
|
CA-9_RR_training__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_tag5zubl21w8_0
|
C50
|
C
|
A
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
"C"
] |
[
1
] | 1 | 50 |
[
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] |
[
[
0.454521978098001,
5.735814915198297,
4.983309294852576
],
[
4.550887109378076,
6.210538933044224,
5.479287037205849
],
[
4.632401930038166,
4.886441638953475,
6.084534259626035
],
[
2.885587404985355,
3.067101460154635,
6.184739488403183
],
[
2.262554122641298,
0.8833148756220491,
5.2890659007653404
],
[
4.518745521019369,
0.4431386077169634,
2.0915366492079177
],
[
5.750546557823575,
1.2823966402245304,
4.108683059829433
],
[
0.49082448703210557,
2.424948725109141,
0.0885666470436594
],
[
5.691164068447703,
3.2343671693633653,
2.388634383934775
],
[
5.020903657848434,
2.4808699695212533,
3.5015724483803905
],
[
2.437130331145699,
5.284315382175206,
0.1470408861045564
],
[
0.9172912164706818,
3.740624044569007,
4.308273820058373
],
[
3.755469163413389,
2.1432019374978495,
2.8252825043686647
],
[
2.7458524866801994,
0.0842935719355686,
3.5525047042111373
],
[
4.326930116078506,
5.346405251760296,
2.2463049322650224
],
[
3.98516529673942,
2.388714314493989,
5.643696456202919
],
[
3.1582717035554317,
4.0208645502325275,
4.013120537793655
],
[
0.9493443147772187,
1.6325960216841398,
2.259882427965208
],
[
5.076690908433329,
4.9811264982741035,
3.496403458697173
],
[
2.796340970563688,
2.668511111147699,
3.5837201680195805
],
[
3.1392106568059246,
1.7937096582687677,
4.73409783227593
],
[
3.087029973752683,
5.131752930802614,
3.0335347791563363
],
[
1.9095642206033974,
3.4313632074153633,
1.696997583741616
],
[
0.021179835943160398,
2.325755278749256,
1.4911772119523927
],
[
3.7595248525753973,
4.962468377067974,
0.8706195111958344
],
[
4.818413306443473,
1.2706826594280984,
6.164739100239291
],
[
4.548445514012604,
3.8625519447800403,
4.15879014277683
],
[
2.183384477176036,
1.2328721062976735,
1.4929403416262674
],
[
1.3602296831023692,
0.23817556984712038,
4.180214364831351
],
[
6.111439326419605,
4.704129348128674,
6.1435914882696085
],
[
1.5355747354739813,
4.744757170252876,
1.1258557239388733
],
[
0.4671426987106506,
5.772742330055579,
2.5240448701741083
],
[
0.267911814810519,
5.444610454308544,
1.044762647119171
],
[
2.310541031771181,
4.220158497455755,
5.2179398499923835
],
[
4.831533939207175,
3.5531673726032347,
5.4026820298172895
],
[
0.08482847730782041,
3.4848157304218303,
5.488211189735921
],
[
5.45896591980593,
6.207551607065411,
4.431802848951614
],
[
4.284667179050069,
2.8882482114829067,
1.7871620237827288
],
[
4.956148764956763,
1.5361278927062112,
1.271115543196818
],
[
1.9087407470311488,
2.3892207721396543,
0.5771909038241412
],
[
6.106894235660394,
1.3932265284446652,
5.723897583506731
],
[
2.0204264586719067,
0.3094883560288872,
0.25252341991327437
],
[
0.6031882867397705,
0.15299653095282598,
0.0554159196405144
],
[
0.06800517152906399,
4.4570340313728565,
3.152878090119588
],
[
1.5093226447054866,
2.9135462334741375,
3.060466846115184
],
[
3.3062011405536764,
3.6771858030936793,
1.1397378368883473
],
[
3.1527637327762092,
0.907583807397762,
2.3710325419217844
],
[
1.9177624526059296,
5.296966879200024,
2.3074907054067197
],
[
0.5068333192937058,
0.7892972791272359,
3.2648865449947158
],
[
3.472298919536158,
0.4344264914498783,
4.710463687602763
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4460226204361256152093708637175929581789237588882259837325733375176974196835653532118086794326724837377784457524242168053659431731358480735927054633390106
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-2.04461367,
0.17455775,
4.07070694
],
[
-3.32352358,
1.07837134,
-0.83513098
],
[
2.72717459,
0.24127611,
-0.31096631
],
[
0.08869455,
2.51751616,
1.16635262
],
[
-2.74216776,
0.41410341,
-0.3779687
],
[
-2.53695434,
1.6668279,
-0.73740676
],
[
0.89230669,
2.20425484,
1.12436876
],
[
1.39081786,
1.38052802,
0.5653867
],
[
-0.42457546,
1.03658786,
-0.87890901
],
[
1.32641332,
-0.93352706,
0.68082477
],
[
1.22010077,
-2.85551919,
0.51026912
],
[
0.18233688,
0.55859753,
-2.3743049
],
[
1.1660952,
0.9755817,
0.27514961
],
[
0.55422859,
-1.00599896,
0.35535423
],
[
-0.61426697,
1.0478508,
0.39057756
],
[
1.58123069,
0.37865721,
1.50078674
],
[
-0.8483907,
1.38737796,
0.17731234
],
[
3.79559345,
1.01465069,
3.19172126
],
[
3.83831849,
1.13153256,
0.35768571
],
[
-2.19130816,
1.45018528,
4.23126163
],
[
-0.49060131,
1.95139791,
-2.66721372
],
[
-3.16990842,
-1.9000619,
-0.21302717
],
[
-0.05216192,
2.61078463,
-3.01761248
],
[
-4.25054105,
-2.89474746,
-1.81686098
],
[
1.10994819,
-1.41043953,
1.08861098
],
[
-2.46129923,
-0.34300848,
2.83527212
],
[
-0.76756763,
-1.68709132,
-4.00986933
],
[
-5.07437353,
-1.04782214,
-6.44611748
],
[
7.76565703,
0.18017376,
3.16188523
],
[
-1.62020192,
2.8484334,
0.3975667
],
[
0.51834159,
-1.79227716,
0.04827575
],
[
2.67868315,
-4.00812286,
-1.48849945
],
[
0.30383156,
-0.90945071,
-0.27072342
],
[
1.02195667,
-0.98274242,
-0.31894825
],
[
2.13177117,
-0.56521788,
2.5283119
],
[
-1.37975521,
-1.64004131,
2.42446474
],
[
-1.46898458,
-3.49915874,
-0.96148826
],
[
1.18776436,
-1.10431426,
-3.10246652
],
[
2.04288779,
0.64874287,
0.06588699
],
[
-2.24869259,
0.8929183,
2.22894489
],
[
4.81805969,
-1.78841235,
-0.90288396
],
[
-1.75016545,
3.51705595,
-0.57068202
],
[
-2.21950254,
2.58662414,
-2.4036923
],
[
-1.47749954,
0.35028831,
0.0283289
],
[
1.13563067,
-3.28766713,
0.10951093
],
[
1.09232397,
-2.66101056,
1.25109673
],
[
4.70904341,
0.97533707,
3.56908554
],
[
-3.19194727,
2.04038045,
0.31670406
],
[
-1.58681329,
0.17517516,
-2.81549095
],
[
-1.34392491,
-1.11805692,
-2.13229705
]
] | null |
[
[
-2.1691866433529423e-15,
-4.200805114292226e-19,
7.211750552177285e-18
],
[
-4.200837783470084e-19,
-1.4841845360890092e-15,
-3.20660544565282e-19
],
[
7.21182146938087e-18,
-3.206481204200342e-19,
-1.243265955588146e-15
]
] | null | null | null | -383.13303 | null | 3.355921 | 8.386621 |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
MD_1024398629573454165794357
| 2024-08-16T15:33:01 |
10299294606500083892973994784751028149856883164118393192727190012667809263671073775149534297715335455087377230218827772649597958451522702882056194945883024
|
PO_1029929460650008389297399
| null | null | null |
[
"BR_training__5796",
"BB_training__11587",
"RR_training__17101",
"CA-9_training__8051"
] |
[
"DS_fw7m5d8b0fa9_0",
"DS_tag5zubl21w8_0",
"DS_l7inbtql4ea9_0",
"DS_9cdtww9pcjqd_0"
] | 2023-12-01T23:56:35 |
10033491686783356490624682803399375214644941778815423260177704598729590227721700684076024496424462823685084605847003397523378775531697935751952818634066050
|
CO_1003349168678335649062468
|
CA-9_RR_training
|
[
"Daniel Hedman",
"Tom Rothe",
"Gustav Johansson",
"Fredrik Sandin",
"J. Andreas Larsson",
"Yoshiyuki Miyamoto"
] |
Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
|
[
"C"
] | 1 | 20,012 | 20,013 | 1,100,042 | 0 | 20,012 | 0 | 20,012 | 0 | 20,012 | -472.411887 | 12,796.940875 | 0 | 2023-12-01T18:56:20 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
|
10.60732/4096ff5c
|
4555954141398471482891720168072588904030732255097069979636046100118434410671170285239596069827102625810475292303058871627883106029206704697328518585583126
|
DS_tag5zubl21w8_0
|
CA-9_RR_training__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_tag5zubl21w8_0
|
C59
|
C
|
A
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
"C"
] |
[
1
] | 1 | 59 |
[
[
16.43690953,
0.12594176,
0.00000423
],
[
0.13026125,
17.20214491,
-2e-7
],
[
0.00000154,
-1.1e-7,
7.3561753
]
] |
[
[
11.197217105250608,
9.697340848582076,
5.721569031797534
],
[
4.688950202192364,
9.107675927520228,
1.8459934781589535
],
[
4.5726479110493345,
9.084278095803471,
4.245184276015704
],
[
5.18661112418659,
7.718745672498033,
6.780012780426137
],
[
5.270608065502808,
7.814600965022466,
1.8881106915251185
],
[
5.111736806371184,
7.844770049158261,
4.303672425140083
],
[
5.364374872067853,
7.077546861616557,
5.535086903475284
],
[
5.563461494699222,
7.095569817887137,
0.6731565516562515
],
[
5.751754290902679,
7.358288461030684,
3.133101413794123
],
[
6.5829556315408375,
6.22205364507032,
5.452309291590492
],
[
6.731399447002809,
6.331064674708837,
0.5299305848349273
],
[
6.929451716664146,
6.672741350974328,
3.0220828436059413
],
[
7.262016550664725,
5.967162609738705,
6.681984063733354
],
[
4.644549811289562,
9.034549335648093,
6.765299021858424
],
[
7.691681168898248,
6.431160381276846,
1.5646408853722156
],
[
8.702076341635385,
5.72757737213405,
6.903310493162126
],
[
8.868167819570427,
5.86567723847951,
4.420512066329804
],
[
9.397108988204625,
6.140348107615721,
5.759546416429419
],
[
9.03869078540379,
6.211243145363497,
0.969605732262188
],
[
9.722538811978422,
5.711179026023354,
3.339725579175104
],
[
10.425166466375027,
7.093240573682962,
5.7136430308697905
],
[
10.211444073741774,
7.066450363542445,
0.8890163268210929
],
[
10.305697085645887,
7.041254158646642,
3.294694295660129
],
[
10.691067028035011,
7.674013083352854,
6.962031574576817
],
[
10.670478413598193,
7.647045876586746,
2.049332375856361
],
[
10.85857843777936,
7.696189131444061,
4.502478369384827
],
[
11.129790028982937,
8.972977916397703,
6.986508460461778
],
[
7.4325715741451965,
6.082626940057514,
4.251560503067182
],
[
11.006485275866595,
9.0589255015558,
2.0877922195829552
],
[
4.665348665620939,
9.832161497126604,
3.00108820844268
],
[
4.403749097384968,
9.777315123478429,
5.4366501068551365
],
[
11.179087852536282,
9.780034832019158,
0.7968205642035926
],
[
11.098173920380182,
9.760620672944311,
3.2644942000046697
],
[
10.69245649109765,
11.082510293600995,
5.626549166690944
],
[
10.809518186479398,
11.175613374984623,
0.8097844585273674
],
[
10.850692650985357,
11.208811391578895,
3.219655138582472
],
[
10.353502700956634,
11.731112461770426,
6.833587021159997
],
[
10.438490365831171,
11.86062611997829,
1.9977288363211783
],
[
10.451240187674184,
11.799019989066,
4.40272773612944
],
[
9.208695869312942,
12.729925671010156,
6.82850212450034
],
[
9.204660099712697,
12.620027320854534,
1.905992735787233
],
[
9.252375965876197,
12.523000508020042,
4.366831783286704
],
[
8.587381391900424,
12.883718389719075,
5.571026248847369
],
[
4.483994320982841,
9.734379845238015,
0.6119184325247936
],
[
8.493728081708667,
12.888400154349911,
0.7020984807742067
],
[
7.084837876207886,
12.843391718835758,
5.571598099439095
],
[
6.964941056766453,
12.966621208330988,
0.6492409505611388
],
[
6.98031381916731,
12.820268783353765,
3.04537823562005
],
[
6.307229949265154,
12.654176503489348,
6.730379857314374
],
[
6.331268309325736,
12.68427941171495,
1.8731332106401404
],
[
6.384875013563782,
12.584606787025157,
4.383508082106557
],
[
5.160532551457286,
11.772311574448421,
6.80433480888419
],
[
5.064906248496659,
11.921985268265905,
1.776099572747041
],
[
5.137386372260239,
11.869238007578925,
4.381497769311386
],
[
4.7971306597886025,
11.142273064974392,
5.614038472020485
],
[
4.765956102780125,
11.11858017603298,
0.6412511617714441
],
[
4.755686254866747,
11.270360739250364,
3.092663693688161
],
[
8.496574604992352,
12.818244513732932,
3.129941171363781
],
[
11.173882260732618,
9.06574874148057,
4.453408549696289
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3493321224523628059907623240150901245070281667670273655155838803729695546106528953463983363234248302887065762927855663177158760417037049765523703162822310
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.80411219,
1.85460983,
-0.51178587
],
[
-0.00846529,
-1.48554123,
-1.49927473
],
[
-0.32502211,
2.46336683,
-0.62529476
],
[
-2.44504964,
0.01539109,
0.33179185
],
[
-0.7939047,
-0.32069884,
-1.43716262
],
[
1.23551476,
-4.12034204,
1.74957201
],
[
2.87230715,
1.00654687,
-1.86470784
],
[
-0.40197338,
2.4506824,
-0.02674668
],
[
-0.60363426,
0.10983676,
-1.97747404
],
[
1.23327285,
0.09011336,
-0.10570917
],
[
-0.03757367,
0.25938252,
2.94683966
],
[
3.74586426,
-2.85665362,
-1.08890941
],
[
0.91946647,
-1.90664881,
-1.53079496
],
[
-1.27832161,
0.02534516,
-2.53421846
],
[
-1.66376568,
0.0344739,
3.02505404
],
[
-1.83523055,
1.80589839,
0.41642178
],
[
-3.01185856,
-1.234037,
1.31912118
],
[
0.83522295,
-1.36803223,
-1.86568941
],
[
-0.45856057,
-0.24194466,
-2.23063063
],
[
0.41493831,
2.80183722,
-0.63745155
],
[
0.84254736,
-0.22165786,
0.91417899
],
[
-0.62017082,
0.22068848,
-1.5375571
],
[
3.15096262,
-0.90388052,
-0.16096175
],
[
-0.44126029,
-2.03956263,
1.89823935
],
[
-0.30665537,
1.67286513,
1.77148262
],
[
-2.44711108,
-1.50887733,
-1.1929639
],
[
0.90376007,
3.20141663,
-1.24822797
],
[
-0.3314076,
0.55527037,
0.59063443
],
[
1.28877149,
-0.5102673,
-3.35723825
],
[
-1.64666964,
1.99290307,
3.15785011
],
[
1.28311788,
-0.5452762,
4.64578467
],
[
-1.35843369,
-0.5426921,
2.42116265
],
[
0.42732671,
2.72934699,
-0.89923543
],
[
1.69791492,
-0.05563657,
1.83444332
],
[
-0.66732815,
0.15520952,
-3.08025699
],
[
-0.15057935,
-0.73789813,
-1.31882858
],
[
-0.89070153,
0.88108656,
2.20219945
],
[
-0.16397374,
-1.62304288,
-0.7648822
],
[
-0.77981344,
-1.44999674,
1.10978416
],
[
1.41558907,
-2.21865566,
0.05820545
],
[
-0.44837387,
0.50778702,
1.25431639
],
[
-2.33334157,
2.47053899,
-0.4277357
],
[
-2.21925122,
-0.3990679,
0.58198903
],
[
0.63530659,
0.89284361,
0.1263175
],
[
-1.33201777,
0.34159866,
-1.1773124
],
[
0.86955239,
0.04117123,
-0.6854857
],
[
2.92379792,
-1.05960991,
-0.67111585
],
[
3.93121594,
0.24258707,
5.11133982
],
[
1.02209752,
0.35238263,
2.797048
],
[
-2.78130434,
-0.13235644,
-2.99463688
],
[
-0.964958,
0.45259809,
-2.6374599
],
[
0.71669511,
-0.37958916,
-1.0386811
],
[
0.7473867,
-2.05905444,
3.84754355
],
[
0.60992697,
-1.6363928,
-0.23260685
],
[
-0.61397026,
1.1418016,
-3.44693183
],
[
0.43205835,
2.83667825,
-0.01483508
],
[
0.69858872,
-0.08772138,
-1.30240172
],
[
-0.71258004,
-0.8342392,
-0.35647739
],
[
0.02445464,
-1.12604183,
2.3701654
]
] | null |
[
[
4.20313055683805e-21,
-1.0160725905375682e-24,
8.737427616877262e-24
],
[
-1.0160727990185606e-24,
1.3016599717620468e-23,
-6.529827241385097e-22
],
[
8.737267481442943e-24,
-6.5298086105678645e-22,
-2.3899521723903133e-22
]
] | null | null | null | -522.046777 | null | 2.693604 | 6.452837 |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
MD_1024398629573454165794357
| 2024-08-16T14:14:51 |
11740662857997492399500799388055544013746648911926344013380670789863592528362167005225459798521637730079271751713372682059165826384604401431105769814857588
|
PO_1174066285799749239950079
| null | null | null |
[
"RR_training__7223",
"CA-9_training__35322"
] |
[
"DS_tag5zubl21w8_0",
"DS_9cdtww9pcjqd_0"
] | 2023-12-01T23:56:37 |
10037510383226662708283399024264579699109923963966869988132526125709624004045740921009902168599625230102241505530848171979289026132248521231450256396825942
|
CO_1003751038322666270828339
|
CA-9_RR_training
|
[
"Daniel Hedman",
"Tom Rothe",
"Gustav Johansson",
"Fredrik Sandin",
"J. Andreas Larsson",
"Yoshiyuki Miyamoto"
] |
Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
|
[
"C"
] | 1 | 20,012 | 20,013 | 1,100,042 | 0 | 20,012 | 0 | 20,012 | 0 | 20,012 | -472.411887 | 12,796.940875 | 0 | 2023-12-01T18:56:20 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
|
10.60732/4096ff5c
|
4555954141398471482891720168072588904030732255097069979636046100118434410671170285239596069827102625810475292303058871627883106029206704697328518585583126
|
DS_tag5zubl21w8_0
|
CA-9_RR_training__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_tag5zubl21w8_0
|
C50
|
C
|
A
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
"C"
] |
[
1
] | 1 | 50 |
[
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] |
[
[
9.812078770724641,
8.02487562714082,
9.958887569530173
],
[
6.88795417295815,
9.678662901076569,
7.749203719378471
],
[
1.9377059027535932,
2.2802681255164514,
9.390791852559213
],
[
6.211994593556015,
5.803510953602253,
4.59994075947616
],
[
0.06574608045591951,
8.976126868371775,
3.184198129975517
],
[
3.2450384784098714,
8.652822413714343,
4.504072227578133
],
[
2.2411069904557674,
7.922781991755601,
2.440167634890657
],
[
6.377516367751383,
3.5275974732525732,
1.4916121834716867
],
[
0.44364799661958654,
8.926766530311571,
0.9900118492428955
],
[
0.270473148593375,
1.3707776986515816,
0.10240144876441201
],
[
9.1544537191043,
1.4191998103424297,
6.91380350332223
],
[
8.075013041625352,
4.798764224760709,
0.20925015645817502
],
[
7.124857879778724,
4.1045221691089315,
0.7340510874226391
],
[
8.762689111203178,
9.911443247369395,
5.061084065316941
],
[
5.701197522879734,
0.0039483235136800006,
7.231786213328772
],
[
4.26460161093881,
2.9889452399454064,
2.844311415909429
],
[
4.47524287206815,
4.292544391983702,
3.188220084927192
],
[
4.204774419102436,
1.9858892367825562,
9.899631445942893
],
[
8.972107411094388,
9.096387687361528,
9.29256191948281
],
[
0.9882606798464436,
8.709356072328248,
2.295637214570182
],
[
1.4471805560364916,
2.3960941739482897,
6.268504973845559
],
[
3.0899522871085927,
7.811686138796401,
3.4576879695733345
],
[
4.293565041604545,
1.959613103836227,
1.1959312071782322
],
[
7.943667344333733,
9.4341739572588,
8.42551916741309
],
[
0.9479496155437945,
2.834895283752525,
4.862526152762639
],
[
1.0807303765740406,
2.6175359781386094,
3.447010811622158
],
[
1.1641485016837376,
6.348937578925922,
0.669936587718286
],
[
5.147395496321278,
6.581035460696432,
4.224282154450554
],
[
4.5578299709889105,
0.8482750276595036,
7.27067450245029
],
[
1.4737645023620123,
1.9948677764042895,
0.828959113696665
],
[
3.259766064799601,
2.113881057040921,
2.286409806682442
],
[
9.803085944405982,
2.913591106040332,
4.014173697200222
],
[
0.27635067572672,
2.051754306441532,
7.455772548176225
],
[
3.873823784195194,
9.252067925515345,
5.354674488231757
],
[
8.94898044579671,
5.656493948668115,
9.81939066224781
],
[
5.388865051646373,
2.594834816353465,
1.9576691139847802
],
[
3.2879106579269237,
2.2167679537798515,
8.917652416929512
],
[
5.536700894118927,
4.815097116368501,
4.001195881509344
],
[
2.699582979971441,
2.309548660909728,
6.674042057488869
],
[
9.16587648278378,
9.284217789130103,
3.99191422413608
],
[
8.686192840799917,
0.7690569916316665,
5.964033582757705
],
[
4.558602052064662,
9.891375233725105,
6.3574212793178155
],
[
2.1328192227445184,
6.817887016077883,
1.396246683175162
],
[
0.7402589070037631,
1.9167921765955551,
8.734210029535275
],
[
3.6156698645365695,
1.8004310264243626,
7.6267642290612185
],
[
0.062809914470506,
6.615440724192801,
9.89740731694336
],
[
3.638458544828748,
5.376306045980024,
3.1324458192036593
],
[
3.953603197495889,
6.666645045225981,
3.494664239074285
],
[
9.78002391863978,
0.10846520249263301,
0.17857531937064403
],
[
1.8992206383551067,
2.231019982985241,
2.134767608502711
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7298355669022840755754399303663150265019678808732064979890000730274530177678232321846372590076331230821811629266732867523332896167568590336764884623459937
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.00187227,
0.83815702,
0.00942431
],
[
0.62871878,
-0.62173826,
0.89823876
],
[
0.47016024,
0.51354804,
0.94763828
],
[
-0.46219712,
0.51453708,
-0.05910462
],
[
0.25435162,
-0.02764618,
0.43888138
],
[
0.08454451,
0.79505178,
-0.05615587
],
[
-2.94368451,
-2.45342484,
-3.2397949
],
[
-3.19568581,
-3.72818224,
1.62473841
],
[
-2.97971215,
0.91925293,
-3.9154446
],
[
1.3803108,
1.28833974,
-0.38009319
],
[
2.80471111,
2.62358759,
2.68786032
],
[
4.25573212,
4.15029287,
-2.34326104
],
[
0.34762013,
-0.05925938,
-0.15566446
],
[
-0.11539945,
-2.15352021,
-3.1472377
],
[
0.11620544,
0.09150341,
0.59197719
],
[
1.75435672,
-2.61072929,
-1.07579843
],
[
-0.05689772,
2.85802927,
3.75823498
],
[
-0.03079968,
-0.21145467,
-1.12267325
],
[
0.77679788,
1.8145906,
0.61817958
],
[
2.20657662,
-0.67394528,
-1.93522677
],
[
-1.27177933,
1.44669222,
-0.92215908
],
[
0.55657438,
-0.38759563,
0.28426281
],
[
1.63248138,
-0.95499222,
1.11409845
],
[
0.31516509,
-1.09063842,
0.64582067
],
[
1.35437798,
-1.91120152,
-0.74082806
],
[
0.92771749,
-0.26082204,
0.32868713
],
[
4.07895698,
0.98113991,
2.25191043
],
[
0.08374389,
-1.20297117,
-0.52362356
],
[
0.19212824,
1.28640186,
0.65987617
],
[
-3.10254401,
-0.55958801,
-3.10163522
],
[
2.5757874,
1.68843945,
0.39062054
],
[
-0.42885825,
0.27157711,
-0.160066
],
[
-0.31466644,
-1.62034507,
-2.84605263
],
[
1.01727089,
0.98054234,
1.92356879
],
[
-0.73102173,
-1.10471065,
0.75143485
],
[
-0.93801842,
1.26840648,
0.08357682
],
[
0.68373894,
-0.06113214,
1.5642923
],
[
-0.7579903,
-0.30801025,
-1.04486209
],
[
0.33067647,
-1.6444027,
0.12578113
],
[
-1.30062337,
0.94540907,
2.11301025
],
[
-1.04791282,
0.39587043,
0.05161321
],
[
0.22166227,
-2.51165173,
-2.32216496
],
[
-2.50763304,
0.48535851,
-0.20934585
],
[
-0.04666597,
1.08817936,
2.44724984
],
[
-2.75368009,
2.19709967,
-1.98577522
],
[
-2.91490107,
-0.86744808,
0.27032911
],
[
-0.01187557,
0.75940888,
-0.59200852
],
[
0.82634306,
-0.30229713,
1.1262124
],
[
-0.49233464,
-3.11523944,
1.76136304
],
[
-1.46942745,
0.24091205,
2.41013644
]
] | null |
[
[
2.238213352839761e-21,
5.138609419053492e-22,
4.438982979822086e-22
],
[
5.138638892386841e-22,
-2.359842386992872e-21,
-5.278751660550901e-21
],
[
4.438989427385367e-22,
-5.278734480746883e-21,
-1.8739540269559998e-25
]
] | null | null | null | -402.036004 | null | 2.39751 | 6.389606 |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
MD_1024398629573454165794357
| 2024-08-16T14:55:50 |
12052374129794656838072581534696342791494693104202204609592158883114250624484032324273641492283773829653508560191972282375845319813073160661084721393480245
|
PO_1205237412979465683807258
| null | null | null |
[
"BR_training__10276",
"BB_training__4903",
"RR_training__14954",
"CA-9_training__29931"
] |
[
"DS_fw7m5d8b0fa9_0",
"DS_tag5zubl21w8_0",
"DS_l7inbtql4ea9_0",
"DS_9cdtww9pcjqd_0"
] | 2023-12-01T23:56:39 |
10039535079182001303062742013314808026807312292685158053211955092510501266075945469497885286041814065135508949373091416303969417884598536244198000940447189
|
CO_1003953507918200130306274
|
CA-9_RR_training
|
[
"Daniel Hedman",
"Tom Rothe",
"Gustav Johansson",
"Fredrik Sandin",
"J. Andreas Larsson",
"Yoshiyuki Miyamoto"
] |
Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
|
[
"C"
] | 1 | 20,012 | 20,013 | 1,100,042 | 0 | 20,012 | 0 | 20,012 | 0 | 20,012 | -472.411887 | 12,796.940875 | 0 | 2023-12-01T18:56:20 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
|
10.60732/4096ff5c
|
4555954141398471482891720168072588904030732255097069979636046100118434410671170285239596069827102625810475292303058871627883106029206704697328518585583126
|
DS_tag5zubl21w8_0
|
CA-9_RR_training__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_tag5zubl21w8_0
|
C54
|
C
|
A
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
"C"
] |
[
1
] | 1 | 54 |
[
[
-4e-8,
5.36012377,
5.36012377
],
[
5.36012377,
-4e-8,
5.36012377
],
[
5.36012377,
5.36012377,
-4e-8
]
] |
[
[
9.00021935048751,
5.833296488604164,
5.670123117169001
],
[
8.072750109298255,
4.899721798389125,
6.615327299640397
],
[
6.255299910636071,
6.62256658908927,
3.1096544354251847
],
[
2.717679113766987,
2.991847624206391,
3.1156805277417736
],
[
4.4348671245619045,
4.862173461031961,
3.12213426420271
],
[
7.968300379625619,
6.468606132767435,
4.790826167623524
],
[
4.467457963757319,
3.0059487565104313,
4.945526923960076
],
[
6.193635920941378,
4.810870148537677,
4.918278828700648
],
[
9.789355783988379,
8.308334118035948,
8.368245186682604
],
[
6.311629062901243,
4.870634228702465,
8.462322781971167
],
[
8.037885706421882,
6.731433946345723,
8.454414334744696
],
[
6.285385468203895,
8.422320660674597,
4.860145485116135
],
[
2.7102029603502436,
4.889679204248915,
4.851520965256668
],
[
4.441182730627094,
6.666178753957428,
4.907164933245729
],
[
7.953466597986537,
8.439631757198109,
6.64127971983863
],
[
4.462372050722213,
4.764155222214642,
6.719160254799371
],
[
6.283528024713974,
6.68108851490415,
6.545892899308901
],
[
9.849251401267852,
10.18343652119173,
10.241778467194248
],
[
6.2300945449733085,
6.632779474329559,
10.269985394974212
],
[
8.136729592082759,
8.451486728852341,
10.245509983824101
],
[
6.187501593892065,
4.848438197341009,
1.3910248192069015
],
[
2.622627261677201,
6.554465627044313,
6.656401674398511
],
[
4.520910539371555,
8.342087701447788,
6.591771164028958
],
[
8.07475117810534,
10.136208591164097,
8.402595271561989
],
[
6.247409755069173,
3.0550401878089932,
6.609316256111135
],
[
9.740042818981781,
6.599018306507496,
6.578019324665725
],
[
5.442521593460675,
7.555737755660983,
7.529324244752542
],
[
3.5514313343516535,
5.694815077373214,
7.542540876784984
],
[
5.367577655504492,
2.1715152309454124,
5.8258853400544455
],
[
7.1546289307411675,
3.8789239641710127,
5.840746806235871
],
[
5.343920266802987,
5.755311591662582,
2.226866067203307
],
[
1.7670342049256063,
2.097633134014405,
2.2041272698529135
],
[
3.60671760732789,
3.9456670196990498,
2.1730125415107113
],
[
7.065510601648186,
5.65175103893916,
3.9980765153911055
],
[
3.602190446712856,
2.165182847812621,
3.970113204320399
],
[
5.354076575960558,
3.913725921441265,
4.014443827058403
],
[
8.878567629604111,
7.501220299157462,
7.481974345807752
],
[
5.433906869591238,
4.000531022578468,
7.470571673181698
],
[
7.29320907570942,
5.84519081768116,
7.381948391040922
],
[
4.459470387781553,
6.603949043293783,
8.505002607288766
],
[
5.331599366094188,
7.50532869964873,
3.9509138041399092
],
[
3.593231897579069,
5.773761941818787,
3.9634960644692963
],
[
7.112698331390952,
7.436237441409599,
5.654796112259526
],
[
3.5972153275439065,
3.9234966233025124,
5.7148505902181315
],
[
5.342670165638257,
5.761464303890605,
5.73010066504239
],
[
8.985385395830924,
9.300363155296527,
9.297907414572977
],
[
5.373186141138199,
5.7455750611067105,
9.29843750395644
],
[
7.127024695499284,
7.5096279746026084,
9.321127645250685
],
[
5.4300385084304255,
9.32764621192583,
5.7408516124993705
],
[
1.7481484254469162,
5.695107217670896,
5.714037942139339
],
[
3.5231610229966486,
7.530766132050302,
5.723480912349077
],
[
7.1193196778746985,
9.37964743970979,
7.579797944561513
],
[
1.7950807711186378,
3.9475924833811993,
3.9808153883753885
],
[
6.26780548157685,
8.46108747476551,
8.419178810744643
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3174468070612367612412216803725949228759408880237457136879124786544276519080242140666710667605722796123956136425145811838536349633749134320045901101139996
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-3.45470166,
-6.83043631,
-0.51129579
],
[
1.35920447,
-2.44398309,
0.34263868
],
[
-1.48566244,
-0.81137385,
-0.39424945
],
[
-1.05996011,
2.37104875,
-2.23156356
],
[
1.31551763,
-1.05754229,
-0.94860051
],
[
2.59490147,
5.59938671,
1.33931266
],
[
0.04630285,
0.64846497,
-2.94825483
],
[
1.1769573,
-0.75755361,
-1.10313612
],
[
2.5101933,
3.60021027,
0.9722404
],
[
-0.49585099,
-0.14479001,
-2.95967867
],
[
0.48019362,
-3.63863796,
-2.18294473
],
[
-0.95523418,
0.07536905,
-1.67671285
],
[
-0.79029532,
-2.09692825,
-0.19363537
],
[
0.44888342,
-1.58276256,
-2.35817651
],
[
1.94120939,
-1.16248607,
-1.79481243
],
[
-0.07409825,
3.59533435,
-3.5291913
],
[
-0.92289362,
-2.47040178,
3.03383648
],
[
1.48448741,
1.02509328,
-2.34886809
],
[
0.52500305,
-0.08192838,
-1.99045584
],
[
-4.39744316,
-0.67771717,
-1.13268347
],
[
1.86044257,
0.3495911,
-3.56412578
],
[
1.05917026,
1.64639841,
-0.70170082
],
[
-1.25598566,
2.92281605,
1.99753881
],
[
-1.52946856,
1.93617253,
2.15658769
],
[
1.1639886,
-1.07469538,
3.88594633
],
[
3.87825734,
3.07978602,
3.94457664
],
[
-2.17482477,
-1.56587718,
-0.73257858
],
[
0.83454314,
0.37656748,
0.5915261
],
[
-1.06312006,
-1.31000257,
-2.19728581
],
[
1.55356554,
3.69467738,
-3.92466498
],
[
-1.6304127,
-0.71796189,
-0.79463823
],
[
0.936653,
1.17595248,
0.12444733
],
[
-0.37917407,
-0.05488078,
0.15621875
],
[
2.04345726,
-0.40807341,
-1.71355242
],
[
-1.1250181,
-2.25934516,
0.73150056
],
[
-0.83678438,
0.69755231,
-0.29837864
],
[
0.32198904,
1.95270047,
0.88673299
],
[
-1.05394016,
-2.60033165,
3.53759594
],
[
-4.32518203,
-1.34590619,
5.19100949
],
[
1.03617472,
0.91249064,
-3.62520258
],
[
0.47228226,
0.88903221,
0.54800859
],
[
-1.55631807,
0.38548802,
0.6601222
],
[
1.42915227,
3.60721986,
0.72724876
],
[
-1.85611108,
1.00461695,
2.92033756
],
[
-0.58975584,
-0.87750436,
2.19820091
],
[
-0.70713159,
-0.97355583,
0.58339677
],
[
0.45025304,
-0.67600703,
1.9578763
],
[
0.66263633,
2.207701,
1.09878405
],
[
-2.47515845,
-1.5524458,
1.48354401
],
[
0.63305057,
1.0958507,
2.78519954
],
[
2.54505511,
-1.51665961,
2.49104036
],
[
0.48641793,
-3.05191442,
-1.5609815
],
[
1.5139484,
0.05540125,
-0.85221958
],
[
-0.56946685,
-1.16305283,
1.92412323
]
] | null |
[
[
-9.295954305691439e-20,
-1.0700812292506282e-22,
1.0024750169554947e-23
],
[
-1.0700782669382034e-22,
-6.794339539878279e-20,
1.4072244076707757e-22
],
[
1.0024779762518237e-23,
1.4072270146775825e-22,
-5.613324296871925e-20
]
] | null | null | null | -483.840303 | null | 3.137066 | 7.671457 |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
MD_1024398629573454165794357
| 2024-08-16T14:12:40 |
9281933163509130840002783794403163210799697364669574369603559103072764575583250753557509941291100259943268325544083035615567631345041455320824713191169023
|
PO_9281933163509130840002783
| null | null | null |
[
"RR_training__17006",
"CA-9_validation__6995"
] |
[
"DS_07zjrtacjg3z_0",
"DS_tag5zubl21w8_0"
] | 2023-12-01T23:58:31 |
1004262963511629500473982542194117672922674559490061011036603302297075690843571654798802670901244251346633794305349903546720324163926269648460722069985479
|
CO_1004262963511629500473982
|
CA-9_RR_training
|
[
"Daniel Hedman",
"Tom Rothe",
"Gustav Johansson",
"Fredrik Sandin",
"J. Andreas Larsson",
"Yoshiyuki Miyamoto"
] |
Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
|
[
"C"
] | 1 | 20,012 | 20,013 | 1,100,042 | 0 | 20,012 | 0 | 20,012 | 0 | 20,012 | -472.411887 | 12,796.940875 | 0 | 2023-12-01T18:56:20 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
|
10.60732/4096ff5c
|
4555954141398471482891720168072588904030732255097069979636046100118434410671170285239596069827102625810475292303058871627883106029206704697328518585583126
|
DS_tag5zubl21w8_0
|
CA-9_RR_training__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_tag5zubl21w8_0
|
C50
|
C
|
A
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
"C"
] |
[
1
] | 1 | 50 |
[
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] |
[
[
6.383707517717559,
2.7445188668711102,
5.953881111234206
],
[
3.0082040798989507,
0.1009556599609068,
4.890909074034157
],
[
4.275791358683376,
5.915290973445409,
4.691367759410174
],
[
6.872926314057817,
4.356591982289534,
0.2170124912587656
],
[
3.6916476967786647,
0.3230131350613,
0.8013422613819597
],
[
6.839507399686202,
7.416115462907223,
6.7343539566532735
],
[
6.240100643571874,
0.6238965201057834,
3.1259090830422123
],
[
3.225593862552492,
6.730396837596206,
5.4053272562010655
],
[
2.34017802625723,
5.230189986359259,
0.5174045569501522
],
[
2.4425821108959394,
4.405144817335227,
6.026487898269318
],
[
4.483110997707613,
5.790906374268019,
3.3297119348957187
],
[
7.673030444326275,
0.413155883739503,
6.111262927507587
],
[
1.7931702888397587,
0.5998975203939134,
4.585659480755295
],
[
3.0226396388004773,
3.475770092960429,
4.912686590260391
],
[
6.844633107075514,
1.5008129915105228,
6.5140873072905086
],
[
7.489732325139196,
5.508832051611296,
5.182086205783642
],
[
4.536929418667289,
0.0810282830417194,
7.658299903501972
],
[
5.520681919508016,
4.147285497282213,
0.0792130340696258
],
[
3.650879926311569,
6.166579253983725,
2.2747078193479022
],
[
4.17501165702533,
6.867967049425469,
6.674129987381274
],
[
5.296618012259235,
4.4553570049927504,
2.6043123730513615
],
[
2.815372414574884,
7.452719389082661,
1.6856293953415251
],
[
3.518734210012753,
5.206897515930167,
1.359398023361982
],
[
2.23638078640313,
3.0606009575979796,
3.8438132493842905
],
[
6.042570201684364,
0.3857791031232004,
7.358303446631212
],
[
0.7101411461114742,
7.771602222151587,
5.196034568735294
],
[
1.102114711020539,
5.78423470785547,
0.9533647636142825
],
[
0.7099464739016852,
1.8234105351048149,
2.3224765734117643
],
[
5.464970539284763,
1.4772655837476336,
3.886378189286278
],
[
7.095910841217128,
0.10076170141705999,
2.316260622351418
],
[
6.33581125533869,
3.664475024621831,
3.427252544730767
],
[
0.8183251319198458,
6.177025340972138,
5.242013527912334
],
[
0.694336300155513,
3.613144998210175,
3.709458419809503
],
[
2.11105803369661,
5.776207314041389,
5.427193187707917
],
[
3.1972414212969866,
1.0326651821137198,
2.1078517705069526
],
[
7.84476328973514,
5.094918571826039,
0.576961248566195
],
[
6.473338330026557,
6.156918754605242,
6.028983588069191
],
[
4.765434231185733,
4.411809426384569,
1.3401131043832062
],
[
5.091377678605706,
6.1287478223877025,
5.932582782040052
],
[
2.365355050551025,
4.494479537574428,
7.264339571906039
],
[
5.762519280566209,
2.8170515119444492,
4.498175851377728
],
[
7.890704028136165,
2.8166558238276074,
2.791438517056186
],
[
4.536224475308827,
3.296237830357907,
5.229192122779632
],
[
0.478339752013577,
0.3851866810949586,
1.8684969360768107
],
[
7.5810851340705065,
4.5451368148912366,
4.124940220150851
],
[
4.1270016045767886,
0.7548811812128554,
4.333614635022031
],
[
1.999426803498765,
1.9377652731305268,
2.898559616387974
],
[
1.3243281617774108,
7.265628056116573,
1.3792231081627873
],
[
5.209337460490333,
3.435633996148396,
6.6368426071218565
],
[
4.146824389787335,
1.2021961302022508,
3.172158363018915
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5817955041324852281312220353738758238542444694248851694595516773089805201379789012795018863206449332156262851527400675174615974887179446854583450622503771
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.13332282,
-2.02492185,
1.70919648
],
[
-0.44449668,
1.31916149,
-0.94545664
],
[
2.3171137,
1.87913846,
0.66027686
],
[
1.47683767,
1.85284908,
1.07751762
],
[
-0.73885706,
1.14805554,
-0.04321907
],
[
-0.80888868,
-4.17162202,
-0.90638844
],
[
4.50767799,
-1.73461636,
-2.40288014
],
[
-1.12329942,
-0.96751829,
1.83225708
],
[
1.4491057,
-3.01014191,
-2.16652449
],
[
0.37721665,
-0.30501851,
-6.45563851
],
[
1.42432319,
-2.80289154,
0.52487117
],
[
3.74503113,
-1.64734472,
-3.55807206
],
[
-0.4945054,
-1.14710947,
0.07493089
],
[
2.77865702,
-0.23632336,
1.68017263
],
[
-1.32826048,
1.59944513,
0.21707149
],
[
-0.47244071,
0.3397406,
0.01477723
],
[
0.93376386,
-1.49962658,
-0.55120107
],
[
-1.59447126,
-3.11037434,
-1.08551818
],
[
-3.0682229,
3.15056505,
0.15635829
],
[
0.75231985,
0.40647489,
0.20870264
],
[
0.72262568,
1.4748638,
1.99391944
],
[
0.58178651,
0.63386781,
0.95927247
],
[
0.42723397,
-0.23135868,
-2.2941866
],
[
-4.16328698,
1.61202131,
-0.07160751
],
[
-3.0383661,
2.83602894,
0.71019364
],
[
-0.86687878,
1.63708604,
1.01413158
],
[
-2.37550789,
2.4354901,
-0.04469393
],
[
1.59368124,
-3.82833577,
-1.59464341
],
[
-2.12123958,
-1.85231329,
0.17226454
],
[
-2.70262365,
1.9198542,
1.84198611
],
[
3.56076508,
2.46377746,
-1.27840269
],
[
1.46081044,
3.34735329,
0.4913828
],
[
0.73362458,
1.26769878,
0.06037804
],
[
-1.75063198,
-0.14389468,
1.12854484
],
[
0.13251889,
-0.11259869,
-0.04204568
],
[
0.47449106,
0.45350988,
0.4816649
],
[
2.4793262,
0.5603153,
-0.65393786
],
[
-0.09646903,
-0.47063433,
-1.75929703
],
[
-0.16891582,
-0.89796701,
-1.27114804
],
[
-0.05325302,
0.60264477,
5.19782305
],
[
-0.41293969,
-1.07443209,
0.99548645
],
[
-2.98831325,
2.78812115,
1.91765657
],
[
-3.10194756,
1.15268521,
3.23592268
],
[
-1.74899629,
-0.99147954,
-0.26283506
],
[
-1.34130911,
-2.03275915,
0.64170127
],
[
0.88558476,
-0.44203315,
3.04219121
],
[
3.07860286,
-2.01805524,
-0.29889537
],
[
0.58921201,
-1.31387944,
1.53557436
],
[
1.33708121,
-0.16840766,
-2.34028194
],
[
0.31820387,
1.35494325,
-3.54888867
]
] | null |
[
[
1.820170967600038e-21,
-4.1295861108539104e-20,
-9.732419455427127e-23
],
[
-4.12958498072518e-20,
1.7843125931906131e-19,
3.6998685056372533e-19
],
[
-9.732388405446665e-23,
3.699868034835823e-19,
3.050893850866782e-19
]
] | null | null | null | -408.960865 | null | 2.938111 | 6.473839 |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
MD_1024398629573454165794357
| 2024-08-16T14:48:32 |
3655828359598409623381617212493679314172073291369942279913695606503321156161308687282820391794144008113413014153711266403858103857307133639307154114691851
|
PO_3655828359598409623381617
| null | null | null |
[
"BR_training__575",
"BB_training__5428",
"RR_training__14973",
"CA-9_training__10291"
] |
[
"DS_fw7m5d8b0fa9_0",
"DS_tag5zubl21w8_0",
"DS_l7inbtql4ea9_0",
"DS_9cdtww9pcjqd_0"
] | 2023-12-01T23:56:35 |
10043858442319573978678965756321105575140489571031916224783084466877674910883592060826725040379630093236347283948190223313888642308945076017149881656060029
|
CO_1004385844231957397867896
|
CA-9_RR_training
|
[
"Daniel Hedman",
"Tom Rothe",
"Gustav Johansson",
"Fredrik Sandin",
"J. Andreas Larsson",
"Yoshiyuki Miyamoto"
] |
Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
|
[
"C"
] | 1 | 20,012 | 20,013 | 1,100,042 | 0 | 20,012 | 0 | 20,012 | 0 | 20,012 | -472.411887 | 12,796.940875 | 0 | 2023-12-01T18:56:20 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
|
10.60732/4096ff5c
|
4555954141398471482891720168072588904030732255097069979636046100118434410671170285239596069827102625810475292303058871627883106029206704697328518585583126
|
DS_tag5zubl21w8_0
|
CA-9_RR_training__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_tag5zubl21w8_0
|
C71
|
C
|
A
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
"C"
] |
[
1
] | 1 | 71 |
[
[
14.38210956,
-0.12806844,
-1.7e-7
],
[
-0.12652036,
14.68266368,
-3.6e-7
],
[
-2.1e-7,
-3.7e-7,
15.12901014
]
] |
[
[
1.2857557843487224,
0.7967007447785751,
7.256113476728436
],
[
14.156853351347056,
4.1926067781881535,
7.166186553169294
],
[
9.232404942952538,
13.862796791298754,
7.841182593339788
],
[
8.833794225687505,
9.129426924847078,
7.561101014155348
],
[
9.439903001670292,
3.9851211914773756,
6.86577334039016
],
[
4.339751713369311,
14.068740898694907,
7.994342542937224
],
[
4.573992335346049,
9.173829063447991,
7.539865077974816
],
[
14.032292875959746,
8.877507831006268,
7.763137238852799
],
[
4.6871692182524365,
4.283336486734705,
7.188201038890353
],
[
13.010960893240592,
7.97153694128433,
7.494975114854547
],
[
13.265845581644621,
3.1356890567297357,
7.171336353682045
],
[
8.234900583524004,
13.025681827198559,
8.100778587731499
],
[
8.410406020160062,
3.0354452976464468,
7.012417358554145
],
[
3.421529342408233,
12.978410002306788,
7.910992022694278
],
[
3.6781267327125655,
8.188816613160323,
7.5224021504797145
],
[
13.173515480811524,
12.694689838306852,
7.590714398569794
],
[
3.6880298046067823,
3.158577360176231,
7.036478287523816
],
[
14.030900073153768,
13.762967744155887,
7.441688468201242
],
[
4.743684842523294,
5.790164909890413,
7.290160393014922
],
[
10.846031405324172,
4.072244499679818,
7.123299634499174
],
[
5.784882984224209,
14.053827437117112,
8.113167889606755
],
[
6.2775621462933735,
9.193220644797162,
7.471260442445976
],
[
6.1668279667901125,
4.238786118840148,
7.1415805235562315
],
[
1.0124365676332432,
14.020349637928533,
7.301078539327746
],
[
1.1315943319445947,
9.141842495096357,
7.832414637994222
],
[
4.556530797399979,
0.7671609909025136,
7.58703874911519
],
[
1.27259479511315,
4.335638748720714,
7.19103247296
],
[
14.19600168011742,
5.68200342330995,
7.377931385494298
],
[
14.18339307848843,
0.7100844212334579,
7.283932547425515
],
[
9.137676125264347,
10.594511859639775,
8.01561592574484
],
[
9.391413621241169,
5.511067442377688,
7.001687337925817
],
[
9.377075434131545,
0.6767970670990417,
7.651453328486219
],
[
4.372999741120441,
10.543729765103366,
7.557854347461414
],
[
13.974708781564827,
10.392308540445956,
7.747096820537137
],
[
10.440776788718269,
8.849576659668871,
7.70809249744761
],
[
12.975466818614183,
11.175051521901086,
7.705244070933257
],
[
13.298091814872764,
1.7522777946426875,
7.3155306804209355
],
[
6.843047729833178,
11.723661793316944,
7.741429848999317
],
[
7.168655136776669,
6.936685890276763,
7.093865665145677
],
[
6.8824212214723515,
1.7075782139172475,
7.357654764275999
],
[
1.9324313868551735,
11.483515547427546,
7.855636693519097
],
[
2.3038970637157297,
6.77196054389138,
7.376061858758729
],
[
2.2265366895859717,
1.6963017048055915,
7.315942021590761
],
[
11.84084123556634,
1.6005669723562752,
7.434355460241567
],
[
10.586220386766419,
10.345623594938818,
7.772990919787446
],
[
10.911680327533286,
0.6269493647071778,
7.553077376672675
],
[
6.004824497880364,
10.518153927900585,
7.522739139459359
],
[
6.2060482740745515,
5.815709196392282,
7.064053687275106
],
[
5.974970615505741,
0.843622462918241,
7.793039870924502
],
[
1.0094173615474462,
10.5041894953245,
7.778015678030748
],
[
1.3655496420311912,
5.833532264894763,
7.236432022457469
],
[
10.720035511948746,
5.560048696358115,
7.331597475181343
],
[
13.053997748373725,
6.573892893804841,
7.349351920677974
],
[
11.657133058406414,
6.45570552241865,
7.32763470021992
],
[
2.140992855172267,
3.2787822226001695,
7.15382389840881
],
[
8.260258252662844,
11.582280903753695,
7.91419995412463
],
[
8.3487223316945,
6.3994015482410775,
7.088401368285157
],
[
8.41185517393554,
1.6438239559116277,
7.364141007949493
],
[
3.3991336551634737,
11.509115885061211,
7.984360647685775
],
[
3.7165527269411207,
6.757112968887402,
7.20793209340012
],
[
3.679832193306385,
1.751550552347917,
7.268239477311525
],
[
11.56046153628737,
11.271047849696256,
7.653082133154749
],
[
11.737589824036844,
12.747532113474765,
7.723980267146019
],
[
11.792287409765569,
3.0751300400016373,
7.261221906988533
],
[
6.779369538965791,
13.17043744907111,
7.920294352004167
],
[
7.457783261799996,
8.556397491374746,
7.315259622629566
],
[
7.003881391724639,
3.144672423662598,
7.022800866327938
],
[
2.021048549881602,
12.987394160464682,
7.570859212725047
],
[
2.155667182616576,
8.150594521056075,
7.784938152061423
],
[
11.470704819058309,
8.034571566362962,
7.524971722831168
],
[
10.65644265758358,
13.816616709603695,
7.67311561400771
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10085176264671641695609573762254804036338098111120523099317001386637248435352302724237913358540182898199347418256618460197014170821342277752989992218182913
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-3.93628612,
-3.1137079,
-0.08196351
],
[
1.99246015,
1.47021541,
1.05453828
],
[
1.12759306,
3.16186558,
0.06160846
],
[
-0.18240623,
0.36129184,
1.4954639
],
[
-1.14985107,
0.71198306,
0.76048254
],
[
0.01979159,
-2.29290841,
-0.63046415
],
[
1.96433551,
-2.17530291,
-0.64958045
],
[
-0.71619598,
1.02554493,
-0.5592925
],
[
-0.38920506,
-1.69784089,
-0.32743364
],
[
0.23576595,
2.36548798,
1.10825732
],
[
-0.96520778,
2.56822401,
0.62386132
],
[
0.43909916,
0.38531515,
-0.91294159
],
[
2.67676424,
1.23641661,
-0.61678887
],
[
0.25996544,
1.68219289,
-0.58225121
],
[
-1.59860519,
-1.00540233,
0.42953818
],
[
-2.70753369,
0.37267087,
0.50733288
],
[
0.43060288,
4.81100656,
1.58789226
],
[
-0.6144459,
2.38029805,
-0.82806214
],
[
-1.11842409,
-0.51944151,
-1.88692305
],
[
-0.45532268,
-0.81120763,
0.48751497
],
[
0.48116203,
1.53160011,
-0.76686854
],
[
-4.39062006,
1.38737425,
-0.42702937
],
[
-0.99034205,
1.45745394,
-1.03611243
],
[
5.03676088,
-2.86793944,
1.3127098
],
[
0.28728155,
-5.69970936,
-0.16235859
],
[
-0.54789806,
0.90038843,
0.86007059
],
[
-0.44807888,
-0.40866101,
-0.75201838
],
[
-1.29868489,
-0.62073318,
-1.59570894
],
[
0.50442129,
-0.91914555,
0.54554187
],
[
1.14613133,
-4.99953914,
-3.20242642
],
[
-4.87408289,
0.16774339,
0.03768423
],
[
0.49150383,
0.11002508,
-0.72245474
],
[
3.30472043,
2.22644578,
2.07763521
],
[
1.64661376,
-6.14794885,
0.2075545
],
[
-2.48063751,
3.2843084,
-1.15653714
],
[
0.13379265,
4.86485239,
-1.27506138
],
[
0.25566045,
-4.16612211,
0.05479982
],
[
-2.14368293,
-4.46500587,
-0.51642031
],
[
-0.71761967,
0.56884365,
0.28759086
],
[
2.69550973,
0.62477242,
0.32824458
],
[
1.22816555,
2.69579987,
-0.99671818
],
[
-1.46834753,
-0.71336988,
0.41856772
],
[
0.90639885,
4.43372342,
-1.0805033
],
[
0.35921835,
2.00103088,
-0.80301049
],
[
-2.14113582,
0.02522571,
1.51521736
],
[
-2.54195931,
-1.72028024,
0.36670361
],
[
-1.65177309,
7.86705191,
1.1155251
],
[
-1.84612791,
0.61893794,
1.42510568
],
[
-1.25944507,
-1.83261443,
-0.07390338
],
[
1.39544351,
3.35278689,
0.66401953
],
[
-4.1591701,
-2.95646595,
0.62963759
],
[
1.54018779,
-4.00901781,
-1.26589834
],
[
3.37666186,
-1.57822086,
0.43233796
],
[
-0.15108305,
4.73399294,
1.01032232
],
[
3.28250603,
-2.10444234,
-0.05785655
],
[
-1.95133897,
3.175349,
1.02040987
],
[
5.34670502,
-2.75758544,
-0.41001088
],
[
-0.3233948,
-1.42943824,
0.30585262
],
[
1.94196284,
-1.57996946,
-1.6314082
],
[
1.60180921,
0.28456209,
1.7990658
],
[
-1.42169433,
0.02034532,
-0.16590811
],
[
0.55647346,
0.72730761,
1.1743033
],
[
-4.26555404,
2.22433906,
-0.96383392
],
[
0.1938733,
0.5439803,
-0.05114382
],
[
1.00426407,
-3.17057801,
1.03175564
],
[
1.49276521,
-3.66752386,
0.27843339
],
[
-0.77109533,
0.54906037,
0.57254752
],
[
-2.15089482,
0.08130774,
0.91479429
],
[
1.64745278,
1.94873483,
-1.76890059
],
[
2.61908088,
-4.61741446,
-0.98325081
],
[
4.20524119,
-0.89232822,
0.43814072
]
] | null |
[
[
7.092149675066856e-24,
-1.7594485070246762e-24,
-4.6752595598042545e-25
],
[
-1.758933403947376e-24,
5.358115631063299e-22,
7.719037013338908e-25
],
[
-4.67502560576088e-25,
7.718689616704151e-25,
3.1378047498957554e-23
]
] | null | null | null | -602.355648 | null | 3.171961 | 8.115618 |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
MD_1024398629573454165794357
| 2024-08-16T14:59:39 |
2944482753797679861297831394722621780736907490643338960185123769173431788884588989856118746182781557826936458544025195406156880582086229296017144743613302
|
PO_2944482753797679861297831
| null | null | null |
[
"BR_training__9825",
"BB_training__15434",
"RR_training__6234",
"CA-9_training__28143"
] |
[
"DS_fw7m5d8b0fa9_0",
"DS_tag5zubl21w8_0",
"DS_l7inbtql4ea9_0",
"DS_9cdtww9pcjqd_0"
] | 2023-12-01T23:56:37 |
1005206317871449005433484734586166042134994658735351011212901021757329565115468351470458784040154742806438253483134191350419761398200708828086759774577610
|
CO_1005206317871449005433484
|
CA-9_RR_training
|
[
"Daniel Hedman",
"Tom Rothe",
"Gustav Johansson",
"Fredrik Sandin",
"J. Andreas Larsson",
"Yoshiyuki Miyamoto"
] |
Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
|
[
"C"
] | 1 | 20,012 | 20,013 | 1,100,042 | 0 | 20,012 | 0 | 20,012 | 0 | 20,012 | -472.411887 | 12,796.940875 | 0 | 2023-12-01T18:56:20 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
|
10.60732/4096ff5c
|
4555954141398471482891720168072588904030732255097069979636046100118434410671170285239596069827102625810475292303058871627883106029206704697328518585583126
|
DS_tag5zubl21w8_0
|
CA-9_RR_training__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_tag5zubl21w8_0
|
C50
|
C
|
A
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
"C"
] |
[
1
] | 1 | 50 |
[
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] |
[
[
0.8494405563769488,
5.3661779951740485,
4.838634101550961
],
[
4.765399142763719,
5.820506125931593,
5.148197164330862
],
[
4.9748294177693495,
4.5230861909468265,
5.684490496127817
],
[
3.146229818653878,
2.778368615793144,
5.907744604005888
],
[
2.6191611657021494,
0.4983662814499116,
4.973195750426422
],
[
4.76673650060052,
0.05764761861623819,
1.7517381845629445
],
[
6.158799126815623,
0.9504649789798679,
3.923155924150577
],
[
0.7705397796903972,
2.2217119355685275,
6.197459713121437
],
[
6.030223081013776,
2.746659093016331,
2.0926218166897823
],
[
5.451431740819356,
2.0774075697117067,
3.232140127758808
],
[
2.841585002763566,
4.894429219316881,
6.185441996199991
],
[
1.1659035774779118,
3.349923219381182,
4.088137759239026
],
[
4.175364593885403,
1.7355609316899612,
2.6368109031132194
],
[
3.102080772177783,
5.963829926345458,
3.27817320674677
],
[
4.555006176550421,
4.975466659432374,
1.9198462485783834
],
[
4.311433846395047,
1.98900902859219,
5.4592585160026115
],
[
3.4779286742776483,
3.7171303133427736,
3.74513376448233
],
[
1.408182606010224,
1.2292963781156387,
2.110231966445935
],
[
5.494308192092847,
4.619177324610037,
3.1811751444549974
],
[
3.192184855206072,
2.4198277566988997,
3.3843283530644013
],
[
3.5635585341133993,
1.4453442740497067,
4.44402228039454
],
[
3.3134323386646147,
4.756682683812707,
2.7137021500161937
],
[
2.2501093751338157,
3.080800802754536,
1.3895774151980291
],
[
0.3581768288938554,
1.7888629712577822,
1.2571536255630265
],
[
4.133844633432967,
4.454613205365292,
0.560439724361022
],
[
5.189578158897673,
0.8419865596993817,
5.882742450958646
],
[
4.902407359063058,
3.4215926720818985,
3.8110798744560825
],
[
2.452143052414638,
0.8526221702583552,
1.1651832583832629
],
[
1.8466221150322306,
6.128729565126557,
3.9183337198069412
],
[
0.10651250514851099,
4.408022500586278,
5.929782340305463
],
[
1.97369389288465,
4.361360110053764,
0.7811054038069721
],
[
0.7388185505482188,
5.148366151379279,
2.2145281922935314
],
[
0.6395076629099927,
5.121173145760194,
0.7368652239058836
],
[
2.62675104433038,
3.8304226921611813,
5.032889087858953
],
[
5.144333874948002,
3.1396577644379375,
5.082237837492987
],
[
0.32413755059702276,
3.1457601794154093,
5.248326238795688
],
[
5.839971356973441,
5.644168172377178,
4.191286698343385
],
[
4.758828032609501,
2.281332706123284,
1.455928212963708
],
[
5.4423678042168335,
0.9839346104330423,
0.910847114086932
],
[
2.1762396292440274,
2.064545043423073,
0.2845447348084704
],
[
0.3142865812047588,
1.09256892577272,
5.472227721265945
],
[
2.431009349621008,
0.0121577527436904,
0.024788480410603796
],
[
0.9534348712855296,
6.224015854702186,
6.061141543004163
],
[
0.3628498714852572,
3.949885836025807,
2.7892088359962157
],
[
1.9106989827944436,
2.4440262614700767,
2.765406207774216
],
[
3.770330645994304,
3.123883625920675,
0.9249642354679848
],
[
3.4263160016944125,
0.5502512214340614,
2.1172307365606713
],
[
2.1587611446295094,
4.963630328236642,
1.9817556764994846
],
[
0.8675112194415809,
0.3405064479997752,
2.9848335929268317
],
[
3.836828591513874,
0.08365091765199839,
4.413774165164932
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7120430660152773761236957044492857100527471981901124653765734484720949091044914767345362491713754692131406047967045560830888254361886807079332745851413835
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-2.43804351,
0.26095678,
0.69081118
],
[
5.90693286,
0.11144008,
1.04051546
],
[
-0.08672966,
-1.47689714,
5.18817274
],
[
3.32002286,
-3.52844566,
1.24823638
],
[
-1.1511921,
2.85804961,
1.47357949
],
[
-1.88275285,
-0.14394341,
0.02429071
],
[
2.59921731,
-1.71611957,
-0.65186908
],
[
2.15313714,
-4.75301659,
-0.16579592
],
[
1.18952001,
0.99398713,
-0.73136738
],
[
-0.33998151,
-1.28832658,
2.2760767
],
[
1.32499809,
-0.13784566,
-0.61707381
],
[
2.31990715,
-0.18257232,
-3.04565839
],
[
-1.50082041,
0.52761698,
-2.48129904
],
[
1.06977381,
1.30861461,
-0.45957553
],
[
1.73000535,
-0.0360283,
1.32282948
],
[
0.83478044,
1.29045364,
-1.32526868
],
[
0.01643395,
1.11091963,
1.22043628
],
[
-1.54754299,
0.78750111,
-2.4867185
],
[
-2.23846844,
-2.40678658,
0.62627704
],
[
-1.99799889,
-4.3976993,
-1.10260933
],
[
-2.51280666,
0.97112471,
-0.79511863
],
[
0.42600654,
-2.92567055,
0.16719481
],
[
2.19202793,
-0.32180622,
-0.16760381
],
[
-0.49639395,
-0.43207199,
0.08136426
],
[
2.00880571,
-0.45314686,
1.39609088
],
[
-0.39512507,
-0.12827309,
-1.20572907
],
[
-0.78437047,
1.4310415,
-2.26566761
],
[
0.17037716,
0.45619095,
-1.52098866
],
[
-1.54055778,
-0.2240457,
2.16279096
],
[
-0.27651746,
0.37046452,
-1.95842822
],
[
-4.01896835,
0.31776057,
2.34254625
],
[
5.50170364,
4.66762116,
-2.01955176
],
[
-0.01945999,
-1.68346179,
-0.50323249
],
[
2.01410457,
1.18663322,
-3.83167915
],
[
1.44475128,
1.00126839,
2.96265594
],
[
-0.82480214,
0.74973595,
3.07059101
],
[
-0.65708855,
4.779218,
-1.25127007
],
[
-2.45999353,
2.03319443,
-1.42114747
],
[
-2.52359589,
1.37737924,
6.50829175
],
[
-1.78515938,
1.82283924,
2.55119423
],
[
-2.41024389,
-2.11810303,
-2.63085511
],
[
-2.42735598,
-0.93072529,
-4.57768076
],
[
0.9070797,
-2.0841047,
-0.45540083
],
[
-0.63544918,
-0.96593036,
1.75967412
],
[
0.38649244,
0.33154763,
1.46914496
],
[
-2.22762906,
2.04020398,
-1.32881934
],
[
6.42386544,
1.71064521,
1.94156106
],
[
-0.37510864,
0.20281231,
0.71119942
],
[
-1.3014848,
-1.88827814,
1.89229874
],
[
-3.084589,
-0.47592163,
-5.12723144
]
] | null |
[
[
-2.1059338841526955e-15,
-8.932116645067929e-19,
7.135175295251701e-18
],
[
-8.932116150377633e-19,
-1.5343495685908947e-15,
-4.891985858104141e-19
],
[
7.135175532251554e-18,
-4.891987660201778e-19,
-1.426170025745412e-15
]
] | null | null | null | -382.11293 | null | 3.308276 | 7.492264 |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
MD_1024398629573454165794357
| 2024-08-16T14:16:34 |
10611959888198565907895098472201848575772106327663014812313791486341347990658232565978658373802541601329016969002072412951744942832937348263610149883484826
|
PO_1061195988819856590789509
| null | null | null |
[
"BR_training__2352",
"BB_training__17671",
"RR_training__12083",
"CA-9_training__32003"
] |
[
"DS_fw7m5d8b0fa9_0",
"DS_tag5zubl21w8_0",
"DS_l7inbtql4ea9_0",
"DS_9cdtww9pcjqd_0"
] | 2023-12-01T23:56:38 |
10052118321071176968736804562102510934624549129141371284463749823858339526213891293488072200648323204377259779591363382039970844730231102578484896739485051
|
CO_1005211832107117696873680
|
CA-9_RR_training
|
[
"Daniel Hedman",
"Tom Rothe",
"Gustav Johansson",
"Fredrik Sandin",
"J. Andreas Larsson",
"Yoshiyuki Miyamoto"
] |
Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
|
[
"C"
] | 1 | 20,012 | 20,013 | 1,100,042 | 0 | 20,012 | 0 | 20,012 | 0 | 20,012 | -472.411887 | 12,796.940875 | 0 | 2023-12-01T18:56:20 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
|
10.60732/4096ff5c
|
4555954141398471482891720168072588904030732255097069979636046100118434410671170285239596069827102625810475292303058871627883106029206704697328518585583126
|
DS_tag5zubl21w8_0
|
CA-9_RR_training__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_tag5zubl21w8_0
|
C50
|
C
|
A
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
"C"
] |
[
1
] | 1 | 50 |
[
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] |
[
[
1.5624881729481617,
4.934074902561921,
4.919750654038842
],
[
5.057295663833879,
5.283793253104937,
5.555987206016089
],
[
5.58196979863139,
4.038611526001067,
5.930148825066332
],
[
3.464191758021172,
2.8577373324070625,
5.836558825594589
],
[
2.394508965349763,
0.818369974574262,
4.8153809172517485
],
[
5.056305028399211,
6.255595789273156,
1.9782001512383218
],
[
0.0760850181915318,
0.3765860954298036,
4.1212551297946245
],
[
1.121506053956323,
1.8084798815497918,
6.2729765320306194
],
[
0.1481607950578272,
2.8836155747332493,
1.961315984947156
],
[
5.6976702271553785,
1.565180762857054,
3.602529968475874
],
[
2.668345208034244,
4.820602082079525,
5.717704664478747
],
[
1.608339677398067,
2.0933230657376267,
4.013545113819212
],
[
4.993456636688414,
1.2689352641162734,
2.5214605326761204
],
[
3.217515730545263,
5.800853467169007,
3.4885596274654556
],
[
4.814868543485952,
4.86421263574882,
2.235207172023916
],
[
4.435634229048238,
1.7519499061386894,
5.657597198637061
],
[
2.675927597106139,
3.5265948043485063,
3.249071748885916
],
[
1.6283760657823296,
1.3349406611662307,
2.580660818139452
],
[
5.569221881435929,
4.245725010601008,
3.372346195801189
],
[
3.9902936917685485,
1.8338482046706623,
3.4136387003158304
],
[
3.8172691431120707,
1.0318505261213555,
4.649582783460146
],
[
3.378390645388869,
4.715787188721312,
2.7189134336646017
],
[
2.7631384456406742,
3.0794772282188903,
1.4795205671712708
],
[
0.6737747118318611,
1.7826898775259816,
1.4010085551022504
],
[
4.99024663801787,
4.315813915165077,
0.9517443084894294
],
[
5.8837761985453305,
6.272464724701856,
6.179855605360311
],
[
5.0699105942012945,
2.9067498072553644,
3.919406677423855
],
[
3.564120313776033,
1.0405109078060202,
0.3633296436528858
],
[
1.9530303957665225,
5.922875395927651,
4.06812138496329
],
[
0.6193707004835064,
4.01541479659289,
5.309560977272086
],
[
2.404289444800043,
4.337050017186929,
0.766708399593774
],
[
0.8600931600469363,
5.053750460314221,
2.2801527548444303
],
[
1.1117507494853232,
4.778220193273989,
0.945157149285921
],
[
3.2462716618154985,
3.8714059849928164,
4.871340301757471
],
[
5.489275399047535,
2.7880214580984743,
5.284857588291448
],
[
0.6353056441809198,
2.63361122618418,
5.104851829068282
],
[
5.4109718358069525,
5.583041623374236,
3.9761814165710074
],
[
5.059586775760704,
2.457181383955392,
1.6972923827489848
],
[
6.070562146125635,
0.5183419351966614,
1.1429446886864818
],
[
2.4722291613829785,
2.154428404820525,
0.40759864890525
],
[
0.6041502226980594,
0.5755950618875819,
5.540800651515221
],
[
2.6739996342554284,
0.1286674939140822,
6.084054109833717
],
[
1.5430349629589202,
6.141190550495675,
0.8260745881705613
],
[
0.5092513760535498,
3.8111510567099973,
2.7466647573866685
],
[
3.099299881029066,
0.8839578445928603,
2.57285594518817
],
[
4.138115568667819,
3.2672898743916816,
0.9047482236065592
],
[
3.7348949115968093,
0.2397809153383578,
1.487881303665055
],
[
2.8721138190121476,
5.428915805788358,
1.5572253435296777
],
[
1.0081752832945134,
0.0662468880387006,
3.0297103851164633
],
[
4.2797692609562485,
6.015724306946837,
4.395435451508415
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
538625553939959251351744328067543757235957463287349185732086708049595909249240637423667871168306642609063936149756819627427404881272513195162771438473376
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-2.51282487,
-2.94389797,
-0.19061457
],
[
-1.76897005,
4.10785843,
-1.02371922
],
[
1.46510039,
2.1483085,
0.29125643
],
[
1.03177799,
-1.16126793,
-0.13050677
],
[
-0.98732905,
1.1611312,
-1.08099204
],
[
-0.08954442,
2.55428267,
0.11989941
],
[
-1.05153791,
1.75742476,
-0.68290832
],
[
-0.07447934,
0.951416,
0.10554124
],
[
-4.99449634,
-2.74704022,
-5.22140075
],
[
2.21147425,
1.40738247,
-0.13947416
],
[
1.99818791,
2.3131731,
1.95309486
],
[
1.12916077,
-0.29355042,
-0.85028306
],
[
1.63793007,
1.20140452,
-0.79315795
],
[
-0.5820366,
1.26326205,
1.75670996
],
[
0.71154683,
-2.28398235,
0.35827873
],
[
-1.58535158,
0.59062009,
1.89508675
],
[
0.14744261,
-0.93635992,
0.57906294
],
[
0.79264822,
-1.79443646,
1.06179438
],
[
-1.22121902,
-1.11605473,
0.77370821
],
[
-1.56277318,
-0.02217556,
1.85894331
],
[
2.41761286,
2.4598565,
-3.57395398
],
[
-1.03589513,
-0.00087976,
-1.93457702
],
[
-0.35846145,
1.82871738,
-0.29092588
],
[
1.22060953,
-3.67728182,
-0.59378332
],
[
0.05212332,
-0.38744941,
-1.44475948
],
[
0.20549779,
2.08128298,
0.13822934
],
[
-0.4999718,
0.82856623,
-0.44672619
],
[
-0.33483665,
-0.32159106,
1.30405808
],
[
0.59189133,
1.7054137,
-3.07649878
],
[
1.02235406,
2.66864718,
2.60267941
],
[
0.33383648,
-1.5499067,
0.58999973
],
[
0.57582223,
-0.05718394,
0.27856232
],
[
-1.38272761,
2.72021035,
-0.85478849
],
[
0.19220237,
-1.74611581,
-1.26627828
],
[
-2.65704848,
-4.20374563,
0.19114448
],
[
3.797573,
-0.68312498,
1.10803675
],
[
7.23110217,
-2.22203795,
3.87355793
],
[
0.73351834,
-0.02628822,
-2.4088922
],
[
1.43797764,
-1.42071301,
-0.33194262
],
[
2.3108854,
-1.06396826,
-1.8861461
],
[
-2.36784052,
-0.7486617,
-2.19395459
],
[
-2.66688141,
-1.56831067,
-2.32844658
],
[
2.32057046,
-0.21631013,
-1.28580436
],
[
2.10402147,
5.79831444,
5.65575575
],
[
-2.48461374,
0.46341782,
3.04419745
],
[
-2.02717569,
-4.34051869,
2.36728259
],
[
0.06610222,
1.73499715,
-1.59650481
],
[
-1.26040608,
-1.70917959,
-0.59511219
],
[
1.01077567,
-2.58255741,
1.67415854
],
[
-5.24388596,
0.07848794,
2.6416462
]
] | null |
[
[
-2.2164356294891808e-15,
3.775063275744288e-21,
2.4631414511248617e-18
],
[
3.7750841518301264e-21,
-1.0921999413133296e-15,
-1.6461374241517718e-18
],
[
2.4631420004073252e-18,
-1.6461380699773318e-18,
-2.2431122692355073e-15
]
] | null | null | null | -358.019787 | null | 3.062303 | 8.498867 |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
MD_1024398629573454165794357
| 2024-08-16T14:56:57 |
11552115319988449328564436515056171721399189937613188877802318993862025467117711693888397794628450119719584001313763609613315899916439991559352038963860893
|
PO_1155211531998844932856443
| null | null | null |
[
"BR_training__1800",
"BB_training__12779",
"RR_training__18906",
"CA-9_training__28373"
] |
[
"DS_fw7m5d8b0fa9_0",
"DS_tag5zubl21w8_0",
"DS_l7inbtql4ea9_0",
"DS_9cdtww9pcjqd_0"
] | 2023-12-01T23:56:37 |
10054071458949740734373824711999335844106528955522881874635734825217725718069428578070461952640972145586860128342078325111328249610805750142409073088755442
|
CO_1005407145894974073437382
|
CA-9_RR_training
|
[
"Daniel Hedman",
"Tom Rothe",
"Gustav Johansson",
"Fredrik Sandin",
"J. Andreas Larsson",
"Yoshiyuki Miyamoto"
] |
Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
|
[
"C"
] | 1 | 20,012 | 20,013 | 1,100,042 | 0 | 20,012 | 0 | 20,012 | 0 | 20,012 | -472.411887 | 12,796.940875 | 0 | 2023-12-01T18:56:20 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
|
10.60732/4096ff5c
|
4555954141398471482891720168072588904030732255097069979636046100118434410671170285239596069827102625810475292303058871627883106029206704697328518585583126
|
DS_tag5zubl21w8_0
|
CA-9_RR_training__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_tag5zubl21w8_0
|
C56
|
C
|
A
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
"C"
] |
[
1
] | 1 | 56 |
[
[
17.36551637,
0,
-2e-8
],
[
0,
17.36551638,
-2e-8
],
[
-1e-8,
-1e-8,
6.52896665
]
] |
[
[
11.603955644564985,
10.922200759822783,
5.982767115526749
],
[
4.105476538962523,
10.502952572407349,
1.1677435365344289
],
[
4.0569275898079455,
9.384451816849213,
2.0712242280438566
],
[
5.091185094479352,
7.499124760866983,
4.131125350977008
],
[
5.961038047857662,
6.825509259306655,
4.991912736253979
],
[
4.0027949273984404,
10.13860701265997,
6.318397600511096
],
[
4.649388127962024,
8.148286839290899,
1.6973483073256188
],
[
5.170423600644259,
7.272525265696236,
2.6432231453099333
],
[
7.307655698142286,
6.635342094871519,
4.5905198306193995
],
[
8.424324214504677,
6.732120810742263,
5.593142159781109
],
[
4.967229349850093,
7.956333459338923,
0.3179117590106239
],
[
6.454088822895956,
6.586850977820288,
2.2544862504315617
],
[
4.190922167874425,
8.514820268223856,
4.527140410606813
],
[
7.5348077682023105,
6.4465851854167635,
3.278231549841426
],
[
10.606656297017675,
7.672923013750573,
5.940550952637998
],
[
5.837850372098286,
7.056795707548581,
6.349093603941636
],
[
6.7980377095107185,
6.4336435381210775,
0.8060333013780541
],
[
8.891426566860455,
6.717578584361421,
2.755588812269056
],
[
9.849156847587313,
7.2323393754744165,
3.594189265737126
],
[
11.44560748984193,
8.675226583644852,
5.383771839138381
],
[
8.203404464475708,
6.637740278999026,
0.46719788504770987
],
[
9.250798463099366,
6.851505442886549,
1.3624381690825862
],
[
10.864888996965018,
8.01059652604406,
3.098228586561026
],
[
11.589181066268768,
8.88694348836047,
4.003591118940415
],
[
10.487876346474845,
7.37484254361937,
0.8657115115777766
],
[
9.648852039217962,
7.1360508843129695,
5.08439913517795
],
[
4.052322947169993,
9.581721128470942,
3.5841710927004904
],
[
4.594874993559963,
11.765265328671989,
1.719554363434014
],
[
5.164595562521321,
12.628709194150526,
0.7981393837065478
],
[
11.911244364472996,
10.188804646563172,
3.7202905053113176
],
[
11.402057207131213,
11.248194397191236,
4.617955321930485
],
[
11.75355748992839,
10.403594726831152,
2.2626804195264314
],
[
10.447199182332586,
12.268658129447344,
4.092331198826035
],
[
9.577300554866499,
12.791249552684691,
5.046416342943513
],
[
11.955620895556036,
9.665654916443385,
6.37726027420554
],
[
11.231729627942064,
11.757422193023698,
1.8339843550802215
],
[
10.387341465181246,
12.52843219061378,
2.662551159670627
],
[
8.287666111314582,
13.24700822539985,
4.588473513148563
],
[
7.279487266266459,
13.435002441954797,
5.522343083661929
],
[
11.097242388651772,
11.956232525123449,
0.3733403237744315
],
[
9.141630663978901,
13.026303629655697,
2.2934352474981714
],
[
8.128068856216009,
13.267613801960449,
3.194917421861342
],
[
6.06395425958603,
12.75923014531796,
5.039540039350958
],
[
5.116615501179379,
12.321265742892463,
5.947828531573477
],
[
9.912008724933484,
12.682768385341674,
6.419657423819457
],
[
8.846132093450908,
13.020499902656809,
0.8371670606416383
],
[
6.771659313566004,
13.138734059985188,
2.7147901434849286
],
[
5.724701012921494,
12.693692514949953,
3.6650127522506177
],
[
4.397517109930791,
11.283891298741318,
5.4216533004926015
],
[
7.461175030988881,
13.387041671966172,
0.4491306604567725
],
[
6.342861129030954,
13.200299159017721,
1.3526261075897728
],
[
4.599332719341812,
11.986267917922056,
3.201845313913466
],
[
4.269397805331123,
10.977919411303663,
4.066946193354411
],
[
4.160496912859424,
8.877129363917483,
5.871417297770342
],
[
11.180896767559265,
8.137436343582864,
1.7680686301958635
],
[
11.763777445185818,
9.455224285505361,
1.2419703714198334
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10347839213629187912564977689203429705023794190687702175418520564754162377978645841286127379900266135862912149410112397160729363446432085108347629470675191
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.83020537,
5.20048597,
-0.59028668
],
[
-0.26573338,
-0.93360927,
1.70512176
],
[
0.77966991,
0.54152697,
3.92098166
],
[
-1.56177443,
-1.32410878,
-3.92219773
],
[
0.99200433,
1.18762047,
0.01944087
],
[
1.1178454,
5.57620874,
0.7779611
],
[
-0.52035147,
0.2583449,
-1.15013663
],
[
3.87120296,
-1.14200375,
2.68059009
],
[
0.58807884,
-1.36316042,
2.68553568
],
[
-1.59183391,
-0.39960588,
-1.53092036
],
[
-4.49477105,
2.08551378,
-0.5966031
],
[
-0.33102918,
0.05821364,
-1.15265226
],
[
1.12368531,
1.21957531,
-0.46235815
],
[
0.99031657,
0.91258644,
-4.90089738
],
[
0.58097112,
-0.58891616,
1.37152768
],
[
1.20345073,
-2.31943299,
2.62163145
],
[
-0.0996274,
2.74622392,
2.41449186
],
[
-0.52290278,
-0.23419244,
-1.16313194
],
[
-0.44241941,
-0.70010226,
3.89141417
],
[
1.21612968,
-1.09051723,
2.67585576
],
[
-2.0130152,
-1.31498,
-1.95469181
],
[
-1.06940388,
-1.25944369,
0.39389241
],
[
2.77248889,
1.26277267,
1.44871244
],
[
-1.09096946,
-1.77392279,
2.6391813
],
[
-1.53820743,
0.69227214,
-2.3365671
],
[
0.31498166,
-0.04693762,
-2.50146083
],
[
-0.79598072,
2.14501858,
-2.33072302
],
[
-3.27626044,
-1.54395057,
0.97661085
],
[
1.32889025,
-0.18934439,
1.00099068
],
[
-2.12820295,
2.46692855,
-4.4502461
],
[
0.45526007,
-0.41860358,
-1.65076481
],
[
0.28224662,
4.69423182,
0.84183797
],
[
3.4939621,
-1.65802605,
0.12141673
],
[
-0.29168178,
0.79203484,
-0.06229867
],
[
-1.85040729,
-2.08302221,
0.67295568
],
[
0.33737778,
-1.30503572,
-2.81519563
],
[
0.26220798,
-1.52153028,
3.20415135
],
[
3.11516667,
0.34379685,
0.70730118
],
[
-2.54990478,
-2.43120365,
1.06047884
],
[
-1.31287282,
-1.20699832,
1.23716676
],
[
0.56254757,
0.12861143,
-4.14894738
],
[
-3.08442941,
-0.15118467,
-0.14507108
],
[
0.26044615,
3.59908682,
-0.14900245
],
[
0.03229181,
0.64794388,
0.48328987
],
[
-0.79228878,
-0.14431888,
1.43796399
],
[
-0.44812055,
1.65694632,
1.48761134
],
[
-2.55740607,
-0.00515672,
0.6862165
],
[
2.55647605,
1.62898127,
-0.63752482
],
[
-2.84999311,
-4.37435191,
1.37182449
],
[
2.14854162,
-0.78200988,
-2.00992698
],
[
3.3059436,
0.78837818,
-0.71578653
],
[
2.27255277,
-0.28343423,
-4.24581626
],
[
-1.82922103,
-2.74336972,
-0.25241878
],
[
2.21688621,
-3.99554468,
1.71601185
],
[
1.63813204,
2.50266771,
-1.77235006
],
[
0.31925618,
-3.80793628,
1.39582007
]
] | null |
[
[
9.191373175648289e-23,
-3.920380917995497e-22,
2.681460240250135e-22
],
[
-3.9203809495649763e-22,
-1.13091050803542e-22,
3.257466988684921e-27
],
[
2.681460558845544e-22,
3.257503899056417e-27,
-5.204376618375287e-25
]
] | null | null | null | -499.715676 | null | 3.208325 | 5.740114 |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
MD_1024398629573454165794357
| 2024-08-16T15:01:30 |
11493691166697895387220690233925666401142766350478027944194263481079625518882990166782207012039214479719428832849573868675591363733336322224221565552481678
|
PO_1149369116669789538722069
| null | null | null |
[
"RR_training__11705",
"CA-9_training__31082"
] |
[
"DS_tag5zubl21w8_0",
"DS_9cdtww9pcjqd_0"
] | 2023-12-01T23:56:37 |
10054618171375362049499349617824279419623831664693555856168697612908911125709741351132716750676071548131462364704965178622772420060356170715037937411983224
|
CO_1005461817137536204949934
|
CA-9_RR_training
|
[
"Daniel Hedman",
"Tom Rothe",
"Gustav Johansson",
"Fredrik Sandin",
"J. Andreas Larsson",
"Yoshiyuki Miyamoto"
] |
Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
|
[
"C"
] | 1 | 20,012 | 20,013 | 1,100,042 | 0 | 20,012 | 0 | 20,012 | 0 | 20,012 | -472.411887 | 12,796.940875 | 0 | 2023-12-01T18:56:20 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
|
10.60732/4096ff5c
|
4555954141398471482891720168072588904030732255097069979636046100118434410671170285239596069827102625810475292303058871627883106029206704697328518585583126
|
DS_tag5zubl21w8_0
|
CA-9_RR_training__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_tag5zubl21w8_0
|
C50
|
C
|
A
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
"C"
] |
[
1
] | 1 | 50 |
[
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] |
[
[
9.888025852505567,
7.605778370069759,
0.2400861434907355
],
[
7.013286369728213,
9.508711651392776,
8.044003416276325
],
[
1.4790596717584836,
3.1046379125702925,
9.496572255006726
],
[
4.740169685138703,
4.656143626107428,
5.86883652561513
],
[
0.8647694688402106,
9.151665315529735,
3.24040868944359
],
[
3.7215726530241704,
8.29168708532175,
4.249481789778971
],
[
2.3597071557652463,
7.219674790894741,
2.351419273037492
],
[
6.621430147134226,
2.7796016704688786,
1.207087019429865
],
[
0.815192332651851,
8.532575881421515,
0.8853254281333071
],
[
0.8455483665933257,
1.1347877409923461,
9.889518362752806
],
[
9.038534157747137,
1.6955884507183197,
6.801249807834903
],
[
8.337572758820155,
4.170057345948015,
9.95722092143161
],
[
7.443448523706842,
3.3714531672161376,
0.4294200449943285
],
[
9.175772767845713,
0.5556275267417036,
4.578961194623904
],
[
5.673316184622315,
9.725421861412856,
7.452776438007912
],
[
4.597378545285071,
2.255781226522716,
2.6120749631694484
],
[
4.776185149294738,
3.55106472169518,
3.401276597092546
],
[
3.85895602832445,
3.3090878387688063,
9.907161134663934
],
[
9.286439820083235,
8.990891520247931,
9.403797442388168
],
[
1.5650343163618943,
8.476294687724591,
2.1799754131994895
],
[
1.4945257704815411,
2.2999907607602665,
6.403123123988661
],
[
3.434792788449537,
7.288014955865658,
3.299571999454346
],
[
4.257516108613058,
2.220689602132141,
0.777401321798318
],
[
8.036562245132034,
9.334916780701436,
8.677096211137869
],
[
1.4141837810243292,
2.8191128795576987,
4.908104212695797
],
[
1.6300980322024685,
2.600348482296607,
3.522857087268841
],
[
1.0689027898460417,
5.810884987261697,
1.0612179455982615
],
[
4.35506347726017,
5.476047871256134,
4.858901827557533
],
[
4.637743359538388,
0.7055917873350921,
7.408263186577002
],
[
1.3275229753406568,
2.1564020635531502,
0.6769561514428476
],
[
3.3683481584488892,
1.9457993665148083,
1.99656289798973
],
[
0.44611679779232305,
3.302766824588973,
4.055344860620515
],
[
0.2842342349408135,
2.042711626544096,
7.251763511442941
],
[
4.370763757924424,
8.744008705486051,
5.304146037860775
],
[
9.18523985255808,
5.049673190567068,
0.0322824401659375
],
[
5.530136706370461,
2.1124943482765013,
1.5087237500153492
],
[
2.7936996431242154,
3.3417586173329648,
9.241229717526112
],
[
4.983141741408188,
3.7145162236271254,
4.783208609391188
],
[
2.3031128536196412,
1.8808725232251886,
7.370326811079936
],
[
0.014876148056350002,
9.863115447859643,
3.7992858902472744
],
[
8.947677858702292,
1.1061503067746146,
5.680625878192112
],
[
5.274916754743878,
9.142322614996884,
6.225935312638209
],
[
2.1374354243626756,
6.108978517102933,
1.6001582107042633
],
[
0.9700394465703306,
1.851026014838364,
8.512120928076605
],
[
3.554757882803649,
1.3201697223312852,
7.573836312955722
],
[
0.024719582330359,
6.167967489448422,
0.217344619289105
],
[
4.205083131644371,
4.761946707437472,
2.9470424577728194
],
[
4.053888416789989,
5.966879033212996,
3.5552560189635476
],
[
0.28081911493402906,
9.707657202996499,
0.0440546784317255
],
[
1.9701022368670404,
2.1910840693605746,
2.1730454660283636
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4505432059681528479856503769677400377213795765317216062043026300205428958359975836069489530746780431964171380570266763162113441061542751669316645906123070
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.68325454,
1.07844468,
-1.59400741
],
[
-3.86200665,
0.88480434,
-0.95302729
],
[
-0.77316103,
-1.70469939,
-0.66365875
],
[
0.62809225,
-1.05129465,
-2.40129511
],
[
2.90444361,
-1.71529711,
-3.04022233
],
[
1.0808053,
0.1994725,
1.27663585
],
[
2.63055758,
3.53983724,
2.66963073
],
[
3.19841554,
0.96652994,
-2.2227963
],
[
-1.4019446,
0.87051687,
-0.1782913
],
[
-1.93051475,
-2.70601653,
-1.72621464
],
[
0.68957553,
0.99104802,
1.06613514
],
[
0.42290163,
0.25264886,
-0.24827875
],
[
-2.55781518,
-2.31191765,
2.17088809
],
[
0.98118172,
-1.6751463,
-2.09146924
],
[
1.35290919,
-0.30433222,
-2.35382363
],
[
1.99575634,
2.15607126,
0.96319709
],
[
-1.21372092,
-0.91393197,
0.74024801
],
[
1.54210637,
-1.63665313,
1.20161719
],
[
-2.71286032,
-1.32485805,
-0.71546588
],
[
-2.86471659,
-0.8425052,
-0.06898733
],
[
-2.40631514,
1.92140835,
-3.35493562
],
[
-0.49639811,
-0.47995085,
0.66249624
],
[
-1.10970323,
1.29707538,
-0.33868596
],
[
4.21138127,
-1.33811219,
2.09168663
],
[
0.91909747,
-2.23931607,
1.50117887
],
[
-2.28318304,
0.51346614,
-0.17653042
],
[
0.23438765,
-0.18135403,
-1.39657668
],
[
0.70656225,
-0.05452753,
0.11977662
],
[
-0.16671204,
0.49144459,
2.17618248
],
[
0.02573029,
0.50682056,
1.84184987
],
[
-1.78836127,
0.20825923,
-1.91524517
],
[
0.09089413,
0.47407752,
-0.45802616
],
[
-1.01370273,
0.278498,
-0.30421487
],
[
1.15102464,
-0.36122367,
-0.62382842
],
[
0.79692474,
2.50700305,
-1.22285983
],
[
-2.28945829,
-0.54232014,
0.59196272
],
[
0.01346565,
1.14783948,
1.09213342
],
[
-1.51914848,
2.69951792,
0.5772864
],
[
1.8099814,
-2.03999337,
2.8927082
],
[
-1.85565903,
1.24846954,
1.31983113
],
[
-1.16292853,
-0.22209151,
-0.58290998
],
[
-1.85213006,
-1.27738226,
-0.65592396
],
[
-0.45544743,
-0.4158672,
-0.06833986
],
[
2.11892663,
1.77939547,
1.66635989
],
[
0.44060893,
-0.24485559,
-1.17970932
],
[
-1.10109559,
-0.21613584,
1.00354227
],
[
0.933175,
-1.00305666,
-0.57191905
],
[
0.23503391,
-0.44420517,
2.68295257
],
[
2.32035719,
1.72682457,
1.64205306
],
[
2.69882884,
-0.49207855,
-0.84352289
]
] | null |
[
[
1.0005631525981064e-22,
-4.895573817325206e-21,
-6.3794808404772934e-24
],
[
-4.89559753854891e-21,
1.5857851399711325e-20,
-2.9478352501278288e-21
],
[
-6.3793875878289726e-24,
-2.9478330933573247e-21,
1.126635432751888e-19
]
] | null | null | null | -397.221636 | null | 2.471293 | 5.155309 |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
MD_1024398629573454165794357
| 2024-08-16T15:27:15 |
13348449593124207815861360929806806593360274186899837349229220850462562002307706007040557307741228654345572168005245072039177993993944967291592837222776661
|
PO_1334844959312420781586136
| null | null | null |
[
"RR_training__1704",
"CA-9_training__22220"
] |
[
"DS_tag5zubl21w8_0",
"DS_9cdtww9pcjqd_0"
] | 2023-12-01T23:56:38 |
10055440484339690731975839618203783502894020990085831029183266740071868631063169940543752724458004768436173815133715647762010864984204280388868196495627668
|
CO_1005544048433969073197583
|
CA-9_RR_training
|
[
"Daniel Hedman",
"Tom Rothe",
"Gustav Johansson",
"Fredrik Sandin",
"J. Andreas Larsson",
"Yoshiyuki Miyamoto"
] |
Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
|
[
"C"
] | 1 | 20,012 | 20,013 | 1,100,042 | 0 | 20,012 | 0 | 20,012 | 0 | 20,012 | -472.411887 | 12,796.940875 | 0 | 2023-12-01T18:56:20 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
|
10.60732/4096ff5c
|
4555954141398471482891720168072588904030732255097069979636046100118434410671170285239596069827102625810475292303058871627883106029206704697328518585583126
|
DS_tag5zubl21w8_0
|
CA-9_RR_training__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_tag5zubl21w8_0
|
C50
|
C
|
A
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
"C"
] |
[
1
] | 1 | 50 |
[
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] |
[
[
9.515375646205769,
7.966466814578832,
0.1010691892994595
],
[
6.857410114096312,
9.582068345216651,
7.701710342894688
],
[
1.940005761237523,
2.0603863686861037,
9.311340134125036
],
[
6.036105073300204,
5.359067597582556,
5.161452107490414
],
[
0.227889200689101,
9.264646912575996,
3.3607026775478803
],
[
3.456922981892559,
8.579377502034633,
4.164983970028273
],
[
1.9619720073403137,
7.51361298997735,
2.433714044159643
],
[
6.681324176734533,
2.8168423937233893,
0.9688575470974855
],
[
0.105642830547758,
8.712220105480238,
1.1778102805015052
],
[
0.2713156640840345,
1.1779639374236721,
0.1702931313402655
],
[
8.952612563745593,
1.557649193028614,
6.702180756104873
],
[
7.991072602868653,
4.695118534573236,
9.788961196682283
],
[
7.299633037674422,
3.6586763190233165,
0.22326450697836603
],
[
8.776766602929357,
0.6848750777248521,
4.666633758207957
],
[
5.925208434842176,
0.2504726720618185,
6.931672064988948
],
[
4.549615819606124,
2.598484617836303,
2.6485925597642423
],
[
4.562027162768597,
3.866837489492142,
3.35531299615637
],
[
4.351526870376042,
1.6322499284616072,
9.483435787045105
],
[
8.81462145433768,
9.082992160622808,
9.470736312176825
],
[
0.907673818402085,
8.595960960326947,
2.327505340525309
],
[
2.0232237726833056,
3.0887342213120648,
5.366207848928689
],
[
2.9382746219539797,
7.445748881725631,
3.4288467251337424
],
[
4.4767954264052605,
1.5815671218196572,
0.8443270038667381
],
[
7.7386271677475955,
9.449756947138512,
8.66845036173123
],
[
1.3052545106490785,
3.163905725273237,
4.292018181964811
],
[
1.3724689238651335,
2.6499068359743245,
3.05810244412925
],
[
0.948644068902691,
6.285091729067932,
0.392796447102773
],
[
4.988029989709739,
6.205650800586679,
4.484434912887979
],
[
4.637435046624338,
0.96134684070103,
6.777585442937527
],
[
1.4810150510046816,
1.7887894664772965,
0.640525973448116
],
[
3.4495101843281732,
1.9310795728688557,
1.8911051950601616
],
[
0.12849185465072252,
3.108713917193549,
3.524754420564598
],
[
9.765271655228089,
1.6770064533681202,
7.735078971654773
],
[
4.130790908939369,
9.256549452535921,
4.984487488314293
],
[
8.892371557233266,
5.547129883152897,
9.507668722517288
],
[
5.5370051108471445,
2.275298453033127,
1.5513640454515492
],
[
3.2680576440853004,
1.8215102984341762,
8.653425951729174
],
[
5.54413357317064,
4.45791230944296,
4.25320422363009
],
[
2.7467591518207124,
2.505375316677163,
6.230295852316299
],
[
9.20303987804235,
9.73741359529503,
3.812265004728782
],
[
8.277976751715833,
1.254582793680965,
5.611870300033698
],
[
4.86366848907477,
0.0911450301924785,
5.757378409977271
],
[
1.6633122047846152,
6.6318600353309405,
1.3697112916377907
],
[
0.5326038652525571,
1.8041785369253276,
8.851027255031365
],
[
3.540829252465005,
1.731435571627377,
7.203748920288841
],
[
9.78941517396078,
6.654577182231524,
9.656470965125159
],
[
3.853493015215858,
4.966137474951916,
3.171881998156883
],
[
3.7338362337757953,
6.2248564172529814,
3.722130833273941
],
[
9.692445966957736,
9.912335716345805,
0.34387869692631357
],
[
2.124556716387525,
1.9957173852899257,
1.9570959476892846
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9341902763440373985416477157628057991960077913556276016792641705371635046392493977554853194333534647256559777615347695784349468531010148383671579602859538
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.9877356,
-0.99611261,
-1.37731877
],
[
0.82496063,
1.04622101,
2.16002282
],
[
0.4690964,
-0.42989307,
-2.05220207
],
[
-2.54431408,
1.24438925,
-2.46643421
],
[
3.8478539,
-2.77267872,
-3.32409283
],
[
-0.3303369,
-0.7811603,
0.32206933
],
[
-1.24225973,
0.37441043,
-0.36890492
],
[
0.09251925,
1.8749986,
-0.97131371
],
[
0.38484904,
2.16759095,
-2.3322531
],
[
-0.56164886,
-0.34929154,
0.19044568
],
[
2.96526543,
1.36124216,
5.03641702
],
[
2.56693735,
1.60823957,
-1.09769199
],
[
-1.5410045,
-2.10370929,
2.34431404
],
[
0.49572861,
-3.33254979,
-5.14386327
],
[
-2.31194246,
-1.04232355,
-0.85621494
],
[
1.22795568,
-0.12693868,
-1.8954706
],
[
2.54852045,
-1.09626239,
1.36953815
],
[
-0.19598513,
-0.8483773,
1.33824272
],
[
-0.89306598,
1.60044601,
-0.00240989
],
[
0.52565277,
-1.05431814,
0.5978123
],
[
3.82008577,
-1.40662792,
5.21907359
],
[
1.58840042,
0.75449714,
1.15696709
],
[
-0.48656815,
0.63480982,
-1.20784375
],
[
-0.49260872,
-0.89862213,
-2.24209704
],
[
-0.86926264,
0.07682902,
-0.90564847
],
[
0.06479467,
-1.21839601,
-3.33513125
],
[
1.51031552,
0.60991965,
1.48997403
],
[
0.12447878,
-2.52183416,
0.6043271
],
[
1.61725974,
0.37618113,
-0.05219842
],
[
1.0519332,
-0.53585531,
2.43888997
],
[
4.26219525,
0.65033087,
1.43691036
],
[
-0.90924195,
0.19223571,
-0.8635063
],
[
-2.37421842,
0.17102217,
-3.41795815
],
[
-0.70279619,
-0.99918823,
-1.92498648
],
[
-1.59839316,
0.06206782,
-0.00166095
],
[
-0.66805606,
0.01311556,
1.29796169
],
[
-1.44022921,
0.88528881,
-0.68976345
],
[
-0.8624603,
0.1655402,
-0.10256994
],
[
-0.07365178,
-0.84474471,
0.31487908
],
[
-2.832628,
3.3325515,
2.96974692
],
[
-0.96585453,
2.00579859,
3.69769422
],
[
1.61524692,
-0.58689473,
1.73477203
],
[
-0.25904323,
-0.60846542,
-0.4732628
],
[
-0.01843086,
-0.83733169,
-1.37338032
],
[
-2.28647793,
2.45282626,
0.20337687
],
[
-0.40482817,
-2.67774282,
1.55158345
],
[
-2.09296051,
2.27523033,
-0.11230743
],
[
2.27801862,
0.35452871,
0.15476432
],
[
-0.91932758,
1.01734075,
1.60910415
],
[
-3.01720143,
0.76125071,
-0.64922998
]
] | null |
[
[
3.4754282405867015e-20,
3.3361132631442165e-23,
5.936749470937481e-21
],
[
3.336123462968078e-23,
1.5188115824316089e-21,
-2.9738788719093716e-21
],
[
5.936888705984659e-21,
-2.97385768320438e-21,
2.2745040162017527e-21
]
] | null | null | null | -402.516769 | null | 2.666485 | 6.618941 |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
MD_1024398629573454165794357
| 2024-08-16T15:19:12 |
12097508057400266833841538599266108614563369138655658272761227443386848589850697010148553073001227665273151014046488422190416738585868772500097897559666192
|
PO_1209750805740026683384153
| null | null | null |
[
"BR_validation__1544",
"BB_training__9610",
"RR_training__10083",
"CA-9_training__147"
] |
[
"DS_fgakfcwhn9zc_0",
"DS_tag5zubl21w8_0",
"DS_l7inbtql4ea9_0",
"DS_9cdtww9pcjqd_0"
] | 2023-12-01T23:56:35 |
10056215665294324835536103908839533808736274674938380888691165212060880017765164280183068711904302263100762025459776244376361817578392594021891355666921052
|
CO_1005621566529432483553610
|
CA-9_RR_training
|
[
"Daniel Hedman",
"Tom Rothe",
"Gustav Johansson",
"Fredrik Sandin",
"J. Andreas Larsson",
"Yoshiyuki Miyamoto"
] |
Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
|
[
"C"
] | 1 | 20,012 | 20,013 | 1,100,042 | 0 | 20,012 | 0 | 20,012 | 0 | 20,012 | -472.411887 | 12,796.940875 | 0 | 2023-12-01T18:56:20 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
|
10.60732/4096ff5c
|
4555954141398471482891720168072588904030732255097069979636046100118434410671170285239596069827102625810475292303058871627883106029206704697328518585583126
|
DS_tag5zubl21w8_0
|
CA-9_RR_training__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_tag5zubl21w8_0
|
C50
|
C
|
A
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
"C"
] |
[
1
] | 1 | 50 |
[
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] |
[
[
6.089748040348084,
2.586988687377967,
6.026670120973226
],
[
3.005825034832519,
0.1011084637687534,
4.793667966006185
],
[
4.385220612264671,
5.993905558974392,
4.61372193574962
],
[
6.9247252189934985,
4.160044654885512,
0.4084517943295996
],
[
3.4835472279174455,
0.3167323196964294,
0.6624692920233196
],
[
6.826832692552729,
7.409946217317984,
6.569519247649283
],
[
6.297931056569951,
0.4148190425696922,
3.3443764219722607
],
[
3.2799188277386984,
6.787001886171526,
5.543132184829096
],
[
2.363857462219426,
5.068203597426804,
0.43070659447873283
],
[
2.2757790319271445,
4.558603294739471,
5.938331916277984
],
[
4.620016231471177,
5.722436074330114,
3.22038885894738
],
[
7.791073566533709,
0.5411479849584988,
6.071062600760756
],
[
1.8305727279083026,
0.5685499817714258,
4.344629037989082
],
[
2.8870636475023694,
3.523504908243929,
5.112588068296538
],
[
6.865140218628414,
1.5536719282590186,
6.588304917653382
],
[
7.683714816443167,
5.525170085322296,
4.992188183259313
],
[
4.576648338087999,
0.030697230356711798,
7.6350735661168585
],
[
5.451582641986385,
3.839233655033193,
0.17227404208170038
],
[
3.504814314402574,
6.149474267273507,
2.127662026915403
],
[
4.3714575645693445,
6.925395668498087,
6.643195819931752
],
[
5.3051522674847105,
4.620589939592489,
2.7557395985916733
],
[
2.80334325793424,
7.35125028612445,
1.6012935085463562
],
[
3.474365519089963,
5.035292416724956,
1.300873927068087
],
[
2.03443560699717,
3.064643637271895,
3.9922238089869233
],
[
6.109914336765477,
0.4076497131067826,
7.313810577834479
],
[
0.7689075716408542,
7.888342666125857,
5.193856301687267
],
[
1.032862153913767,
5.851511996226664,
1.0757167628920716
],
[
0.647600696487309,
1.432905615408582,
2.5022699584529153
],
[
5.352187372959991,
1.3102675946804023,
3.8792463669334416
],
[
6.876290773197995,
7.733858888651318,
2.3904978188795942
],
[
6.507238175946999,
3.804463215959483,
3.5017759213017654
],
[
0.9612985878937198,
6.375087543282804,
5.200588550408687
],
[
0.6843740786759116,
3.4337708522619588,
3.684221447576563
],
[
2.1858963748367652,
5.9709018853632445,
5.584619330565929
],
[
3.227000815309432,
0.879999666867475,
2.064067809879472
],
[
7.6591189541149705,
5.176559814615893,
0.7520448348699051
],
[
6.674354237079557,
6.308594494485872,
5.747369659241403
],
[
4.7662812733629085,
4.2850586281277065,
1.3375330434097217
],
[
5.245137243741343,
6.155739619876297,
5.718721918878257
],
[
2.404792151220781,
4.299149962156446,
7.273883347254864
],
[
5.551890451864206,
2.6787005495744203,
4.505653722416317
],
[
7.738871995414194,
2.669113161306906,
2.8936764761227947
],
[
4.207376328207884,
3.263380729675235,
5.473475613502823
],
[
0.3020647400674718,
0.0519153117804758,
2.118950227462752
],
[
7.680916056506507,
4.465879930014273,
4.086805242640747
],
[
4.051945040250751,
0.9066603233588878,
4.326721256390106
],
[
1.9838029908034749,
1.5791381458518359,
3.07717291514559
],
[
1.211855915914791,
7.084590672041951,
1.5877007891225674
],
[
5.024947987485198,
3.442262208234686,
6.7322105799402
],
[
4.016446424027349,
1.3817628866586456,
3.1156785231683437
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9046747273424876904510086017006072658598655846931337858743984096107179163190399390490021794530825662954314519631646158999120899972037381127133221865475268
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.80397187,
1.11851976,
0.04306144
],
[
2.02349794,
-0.0018059,
0.84320506
],
[
0.82713795,
1.44023758,
0.83317821
],
[
-0.84241089,
2.35706041,
0.14556079
],
[
1.8942815,
1.22233512,
-0.11169101
],
[
3.53755164,
1.17133707,
-0.38810945
],
[
-0.24883932,
-0.60335916,
-1.47171549
],
[
2.22858291,
1.9675266,
-1.01946112
],
[
-2.2717869,
-0.24954614,
1.23821608
],
[
1.31593504,
-1.66104817,
2.99743672
],
[
-3.22572049,
1.32535507,
0.89622797
],
[
0.36091029,
-2.50457904,
-1.3519521
],
[
-0.09424364,
0.07962141,
0.00582977
],
[
-2.0131501,
-0.79953274,
-3.18362022
],
[
-1.41703135,
-0.52420593,
0.20133635
],
[
0.73155962,
3.2094876,
0.99996684
],
[
0.40808528,
-0.35602905,
0.10669803
],
[
1.04300486,
0.75597108,
0.64839257
],
[
2.42253895,
-2.10131339,
1.47155513
],
[
-0.20504438,
-1.02467997,
-1.76146689
],
[
2.46259856,
-1.9735528,
-3.05158169
],
[
-1.37631184,
0.39206574,
2.28481911
],
[
0.97993755,
1.33370521,
0.26579194
],
[
0.22456213,
-1.62348391,
-0.84160108
],
[
-3.10508225,
0.72249308,
0.60173914
],
[
-0.33453853,
1.96795397,
-0.71298816
],
[
-1.86847556,
-4.38114567,
-3.09472406
],
[
-2.30464741,
1.48235601,
-0.09667618
],
[
0.228517,
1.31241805,
-0.1045077
],
[
-0.64502828,
1.04250737,
1.77568458
],
[
-3.71364039,
-2.56257438,
-0.84490462
],
[
-0.63424023,
0.6519504,
0.29105773
],
[
1.18316772,
2.37054016,
1.03204207
],
[
-3.77123533,
-2.74067483,
-0.30553406
],
[
-1.03910906,
-0.07024605,
-1.43910273
],
[
1.54759465,
-1.53261729,
-0.12155146
],
[
-2.14757814,
-2.82528539,
-0.33983728
],
[
-0.92689548,
0.87912448,
1.51098378
],
[
0.5499372,
0.85206589,
0.94829454
],
[
-1.52554187,
1.54315798,
-1.93247713
],
[
1.86877572,
1.86630342,
3.3182544
],
[
1.71525996,
-1.72891288,
-0.39313149
],
[
2.32909764,
-0.36579219,
-0.28718269
],
[
-0.31110115,
2.06904209,
-0.64757145
],
[
-0.63555658,
0.19883403,
1.63707214
],
[
-1.5091354,
-1.8045449,
1.63061153
],
[
-1.14132547,
0.24207479,
1.92565281
],
[
3.19435425,
0.37586399,
0.0635969
],
[
2.74388811,
-2.80486071,
-2.33960005
],
[
2.29066094,
0.28959319,
-1.87559698
]
] | null |
[
[
2.2380329586986523e-22,
-1.7779425606793837e-19,
-2.021254110056557e-20
],
[
-1.7779434085674388e-19,
2.5274276386806545e-19,
2.1598557129750495e-19
],
[
-2.0212539198238928e-20,
2.1598564279568849e-19,
1.1480908086027724e-18
]
] | null | null | null | -409.318664 | null | 2.631937 | 5.680049 |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
MD_1024398629573454165794357
| 2024-08-16T14:49:54 |
12912623467869717634257650138935427101656965808892969732574859363606806651986433241682744070283351627040817925587878987410987972698220966861184470353843445
|
PO_1291262346786971763425765
| null | null | null |
[
"BR_training__2457",
"BB_training__7008",
"RR_training__1039",
"CA-9_training__39765"
] |
[
"DS_fw7m5d8b0fa9_0",
"DS_tag5zubl21w8_0",
"DS_l7inbtql4ea9_0",
"DS_9cdtww9pcjqd_0"
] | 2023-12-01T23:56:39 |
10056705046216028472885407848360203484553806440748988783866061550030675288302786341654561120492483227232090978187177709014392691556028725597036855923525222
|
CO_1005670504621602847288540
|
CA-9_RR_training
|
[
"Daniel Hedman",
"Tom Rothe",
"Gustav Johansson",
"Fredrik Sandin",
"J. Andreas Larsson",
"Yoshiyuki Miyamoto"
] |
Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
|
[
"C"
] | 1 | 20,012 | 20,013 | 1,100,042 | 0 | 20,012 | 0 | 20,012 | 0 | 20,012 | -472.411887 | 12,796.940875 | 0 | 2023-12-01T18:56:20 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
|
10.60732/4096ff5c
|
4555954141398471482891720168072588904030732255097069979636046100118434410671170285239596069827102625810475292303058871627883106029206704697328518585583126
|
DS_tag5zubl21w8_0
|
CA-9_RR_training__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_tag5zubl21w8_0
|
End of preview. Expand
in Data Studio
Dataset
CA-9 RR training
Description
Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Daniel Hedman, Tom Rothe, Gustav Johansson, Fredrik Sandin, J. Andreas Larsson, Yoshiyuki Miyamoto
Publication
https://doi.org/10.1016/j.cartre.2021.100027
Original data link
https://doi.org/10.24435/materialscloud:6h-yj
License
CC-BY-4.0
Number of unique molecular configurations
20013
Number of atoms
1100042
Elements included
C
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Hedman, D., Rothe, T., Johansson, G., Sandin, F., Larsson, J. A., and Miyamoto, Y. CA-9 RR training. ColabFit, 2023. https://doi.org/10.60732/4096ff5c
- Downloads last month
- 7