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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
7.7559,
0,
0
],
[
0,
8.95573773,
0
],
[
0,
0,
7.1250868
]
]
| [
[
-0.11295,
-0.13042337,
-0.1037634
],
[
-0.11295,
1.36220258,
-0.1037634
],
[
-0.11295,
-0.13042337,
3.45878
],
[
1.17969483,
0.61588692,
3.45878
],
[
2.47234741,
-0.13042337,
-0.1037634
],
[
2.47234741,
1.36220258,
-0.1037634
],
[
2.47234741,
-0.13042337,
3.45878
],
[
3.765,
0.61588692,
3.45878
],
[
5.05765259,
-0.13042337,
-0.1037634
],
[
5.05765259,
1.36220258,
-0.1037634
],
[
5.05765259,
-0.13042337,
3.45878
],
[
6.35029741,
0.61588692,
3.45878
],
[
7.64295,
2.85481956,
3.45878
],
[
1.17970259,
2.10851107,
-0.1037634
],
[
1.17970259,
3.60113701,
-0.1037634
],
[
1.17970259,
2.10851107,
3.45878
],
[
2.47234741,
2.85481956,
3.45878
],
[
3.765,
2.10851107,
-0.1037634
],
[
3.765,
3.60113701,
-0.1037634
],
[
3.765,
2.10851107,
3.45878
],
[
5.05764483,
2.85481956,
3.45878
],
[
6.35029741,
2.10851107,
-0.1037634
],
[
6.35029741,
3.60113701,
-0.1037634
],
[
6.35029741,
2.10851107,
3.45878
],
[
-0.11295,
4.3474455,
-0.1037634
],
[
-0.11295,
5.84007144,
-0.1037634
],
[
-0.11295,
4.3474455,
3.45878
],
[
1.17969483,
5.09375399,
3.45878
],
[
2.47234741,
4.3474455,
-0.1037634
],
[
2.47234741,
5.84007144,
-0.1037634
],
[
2.47234741,
4.3474455,
3.45878
],
[
3.765,
5.09375399,
3.45878
],
[
5.05765259,
4.3474455,
-0.1037634
],
[
5.05765259,
5.84007144,
-0.1037634
],
[
5.05765259,
4.3474455,
3.45878
],
[
6.35029741,
5.09375399,
3.45878
],
[
7.64295,
7.33268842,
3.45878
],
[
1.17970259,
6.58637993,
-0.1037634
],
[
1.17970259,
8.07900587,
-0.1037634
],
[
1.17970259,
6.58637993,
3.45878
],
[
2.47234741,
7.33268842,
3.45878
],
[
3.765,
6.58637993,
-0.1037634
],
[
3.765,
8.07900587,
-0.1037634
],
[
3.765,
6.58637993,
3.45878
],
[
5.05764483,
7.33268842,
3.45878
],
[
6.35029741,
6.58637993,
-0.1037634
],
[
6.35029741,
8.07900587,
-0.1037634
],
[
6.35029741,
6.58637993,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10458446030864528831375633978820673603072179035468695773804412148175598534625939453081579963958791876145135346033165375309631442865233322232895135313893146 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.22382727,
-0.72307536,
0.02700584
],
[
-0.03875147,
0.78700133,
0.00931463
],
[
0.29117834,
0.17128129,
-0.01112952
],
[
-0.26578991,
-0.47213991,
-0.01623683
],
[
0.44692941,
-0.53708157,
0.02721001
],
[
0.0922607,
0.50809267,
0.00231683
],
[
-0.01112129,
0.25103729,
-0.01538416
],
[
0.0164626,
-0.28245616,
-0.02530512
],
[
-0.01436125,
-0.46747128,
-0.00159015
],
[
-0.21479396,
0.48131671,
0.00017743
],
[
-0.06229261,
0.51251341,
0.04476751
],
[
-0.34149441,
-0.04627641,
-0.01503702
],
[
0.07627381,
-0.2337143,
-0.02413925
],
[
-0.02822931,
-0.48477112,
-0.01682722
],
[
-0.28506304,
0.49801228,
0.00168632
],
[
-0.14439887,
0.52065292,
0.01664363
],
[
-0.28747296,
-0.09823766,
-0.03873141
],
[
0.22277454,
-0.70132752,
-0.01883651
],
[
-0.10592922,
0.79240126,
0.00743494
],
[
0.27776747,
0.26862564,
0.01052833
],
[
-0.26769737,
-0.47357269,
0.01158157
],
[
0.33697698,
-0.55244927,
0.03287069
],
[
0.04511516,
0.50369609,
0.02754635
],
[
-0.01924331,
0.12315296,
-0.02076455
],
[
0.27670857,
-0.73691102,
0.01445125
],
[
-0.07615707,
0.7996202,
0.01151677
],
[
0.37528514,
0.19994311,
0.02364554
],
[
-0.32835303,
-0.49522643,
0.00519577
],
[
0.43450956,
-0.57194561,
0.01909005
],
[
0.08658615,
0.51903756,
-0.01226145
],
[
0.01337332,
0.19799193,
-0.02107466
],
[
0.02192785,
-0.29810414,
-0.00821921
],
[
0.00700037,
-0.50043093,
-0.00418315
],
[
-0.24423491,
0.51101995,
0.0038355
],
[
-0.08968828,
0.50770696,
-0.00883121
],
[
-0.34274205,
-0.0683102,
-0.02195716
],
[
0.06686867,
-0.21935921,
-0.00998216
],
[
-0.00950543,
-0.48075666,
0.0140244
],
[
-0.28791215,
0.45758888,
0.03297611
],
[
-0.06366625,
0.51363969,
0.00132787
],
[
-0.30629456,
-0.17436645,
0.01582181
],
[
0.23736311,
-0.76707506,
0.03124145
],
[
-0.08798293,
0.84009965,
0.00302551
],
[
0.24668854,
0.2566563,
-0.02552523
],
[
-0.25854988,
-0.4928232,
-0.00920509
],
[
0.36188508,
-0.57646406,
-0.02478158
],
[
0.08047239,
0.52391602,
-0.02229144
],
[
-0.05559618,
0.16817195,
-0.02204819
]
]
| null | [
[
-0.13490052404536515,
0.004360056438969945,
0.000009031140504756764
],
[
0.004360056438969945,
-0.12276010429444105,
0.000007107018080207309
],
[
0.000009031140504756764,
0.000007107018080207309,
-0.0055526877280652216
]
]
| true | null | null | -463.229856 | null | 0.506184 | 0.8447 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:16:25 | 2107166639277965262501043619301693892704987330773211849306808177014527994595982522203390627976001752906555578400573034361664448719145778744159160949058449 | PO_2107166639277965262501043 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_23"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 2712506896083531296823742638287386785058187728936189435595996224074878168212293152915023256952336686702095224567219289139946022489001155791081102423994264 | CO_2712506896083531296823742 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
7.6806,
0,
0
],
[
0,
8.86878882,
0
],
[
0,
0,
7.0559112
]
]
| [
[
-0.0753,
-0.08694891,
-0.0691756
],
[
-0.0753,
1.39118552,
-0.0691756
],
[
-0.0753,
-0.08694891,
3.45878
],
[
1.20479488,
0.65211564,
3.45878
],
[
2.48489744,
-0.08694891,
-0.0691756
],
[
2.48489744,
1.39118552,
-0.0691756
],
[
2.48489744,
-0.08694891,
3.45878
],
[
3.765,
0.65211564,
3.45878
],
[
5.04510256,
-0.08694891,
-0.0691756
],
[
5.04510256,
1.39118552,
-0.0691756
],
[
5.04510256,
-0.08694891,
3.45878
],
[
6.32519744,
0.65211564,
3.45878
],
[
7.6053,
2.86931107,
3.45878
],
[
1.20480256,
2.13024829,
-0.0691756
],
[
1.20480256,
3.60837385,
-0.0691756
],
[
1.20480256,
2.13024829,
3.45878
],
[
2.48489744,
2.86931107,
3.45878
],
[
3.765,
2.13024829,
-0.0691756
],
[
3.765,
3.60837385,
-0.0691756
],
[
3.765,
2.13024829,
3.45878
],
[
5.04509488,
2.86931107,
3.45878
],
[
6.32519744,
2.13024829,
-0.0691756
],
[
6.32519744,
3.60837385,
-0.0691756
],
[
6.32519744,
2.13024829,
3.45878
],
[
-0.0753,
4.3474455,
-0.0691756
],
[
-0.0753,
5.82557993,
-0.0691756
],
[
-0.0753,
4.3474455,
3.45878
],
[
1.20479488,
5.08650828,
3.45878
],
[
2.48489744,
4.3474455,
-0.0691756
],
[
2.48489744,
5.82557993,
-0.0691756
],
[
2.48489744,
4.3474455,
3.45878
],
[
3.765,
5.08650828,
3.45878
],
[
5.04510256,
4.3474455,
-0.0691756
],
[
5.04510256,
5.82557993,
-0.0691756
],
[
5.04510256,
4.3474455,
3.45878
],
[
6.32519744,
5.08650828,
3.45878
],
[
7.6053,
7.30370548,
3.45878
],
[
1.20480256,
6.5646427,
-0.0691756
],
[
1.20480256,
8.04277713,
-0.0691756
],
[
1.20480256,
6.5646427,
3.45878
],
[
2.48489744,
7.30370548,
3.45878
],
[
3.765,
6.5646427,
-0.0691756
],
[
3.765,
8.04277713,
-0.0691756
],
[
3.765,
6.5646427,
3.45878
],
[
5.04509488,
7.30370548,
3.45878
],
[
6.32519744,
6.5646427,
-0.0691756
],
[
6.32519744,
8.04277713,
-0.0691756
],
[
6.32519744,
6.5646427,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2304534938425352822015019147399730667684703384876483627497531524281970434500547496851750557449840748392224936417025286834456420600588171015905488537935243 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.07784648,
-0.6578745,
0.0137724
],
[
-0.01262196,
0.68278311,
-0.02267972
],
[
0.15298219,
0.31208123,
0.01069136
],
[
-0.20774833,
-0.5303548,
-0.00610655
],
[
0.26425838,
-0.58455677,
0.00818579
],
[
0.08766665,
0.53531657,
-0.009274
],
[
-0.02074243,
0.36765478,
0.00046439
],
[
-0.02843811,
-0.42392055,
0.00614615
],
[
-0.05648383,
-0.51051184,
-0.02297132
],
[
-0.08364704,
0.4938713,
-0.02121043
],
[
-0.08188049,
0.53528365,
0.05974127
],
[
-0.22070868,
-0.25872988,
0.00606233
],
[
-0.05160331,
-0.40140797,
-0.00128878
],
[
0.01395086,
-0.54121535,
-0.02505775
],
[
-0.06489024,
0.51598583,
-0.01409023
],
[
-0.08398852,
0.51871203,
0.03261509
],
[
-0.2662867,
-0.26858964,
-0.02094763
],
[
0.16059199,
-0.64007632,
-0.03736806
],
[
0.01838189,
0.68957212,
-0.01269602
],
[
0.22588645,
0.37021023,
0.01721705
],
[
-0.290932,
-0.51433654,
0.03769617
],
[
0.23815099,
-0.60370339,
0.01502827
],
[
0.11999477,
0.52898836,
0.01456028
],
[
0.06765706,
0.26995505,
-0.00822384
],
[
0.12910523,
-0.67126737,
-0.00991634
],
[
-0.03838376,
0.69784173,
-0.01469914
],
[
0.22237906,
0.34673801,
0.04761045
],
[
-0.27043591,
-0.5176089,
0.02842834
],
[
0.23909469,
-0.62213208,
-0.00130473
],
[
0.09959176,
0.56018249,
-0.03430347
],
[
0.00450817,
0.31408023,
0.00349504
],
[
-0.02187745,
-0.40860634,
0.01518822
],
[
-0.03724875,
-0.55326389,
-0.02423439
],
[
-0.10606088,
0.52904441,
-0.01766858
],
[
-0.10780326,
0.50419649,
0.01037405
],
[
-0.2172193,
-0.26569168,
-0.01479891
],
[
-0.06052812,
-0.36005064,
0.01240905
],
[
0.03100437,
-0.53220003,
-0.00170689
],
[
-0.08168352,
0.47537575,
0.02117237
],
[
-0.00007971,
0.52082366,
0.02223384
],
[
-0.28036304,
-0.31692934,
0.03751
],
[
0.15269934,
-0.7074243,
0.01023879
],
[
0.02376845,
0.74163777,
-0.02498112
],
[
0.18178853,
0.36787746,
-0.00778619
],
[
-0.26369885,
-0.54184637,
0.00436829
],
[
0.25547089,
-0.62548981,
-0.03033683
],
[
0.15693392,
0.56428027,
-0.0454659
],
[
0.02362908,
0.34753617,
-0.00494685
]
]
| null | [
[
-0.10969196349327909,
0.0036577321893524095,
9.788169107240914e-7
],
[
0.0036577321893524095,
-0.09526632840468068,
-0.000010925687341692909
],
[
9.788169107240914e-7,
-0.000010925687341692909,
-0.005437427280290549
]
]
| true | null | null | -465.588702 | null | 0.522404 | 0.742439 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:01:18 | 5142766741497173660346529117229031253004633501672522359590164264862758871147643889803174938990503537887344668861088303300671909812745629011517751779230301 | PO_5142766741497173660346529 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_22"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 9618840033031586298979328581333288998491962502352093919796776870325089223752097985485798917593182008422623987550361509716455892299523307645867598646970522 | CO_9618840033031586298979328 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
8.8101,
0,
0
],
[
0,
10.17302247,
0
],
[
0,
0,
8.0935452
]
]
| [
[
-0.64005,
-0.73906573,
-0.5879926
],
[
-0.64005,
0.95643123,
-0.5879926
],
[
-0.64005,
-0.73906573,
3.45878
],
[
0.82829413,
0.10868478,
3.45878
],
[
2.29664706,
-0.73906573,
-0.5879926
],
[
2.29664706,
0.95643123,
-0.5879926
],
[
2.29664706,
-0.73906573,
3.45878
],
[
3.765,
0.10868478,
3.45878
],
[
5.23335294,
-0.73906573,
-0.5879926
],
[
5.23335294,
0.95643123,
-0.5879926
],
[
5.23335294,
-0.73906573,
3.45878
],
[
6.70169706,
0.10868478,
3.45878
],
[
8.17005,
2.65193836,
3.45878
],
[
0.82830294,
1.80418988,
-0.5879926
],
[
0.82830294,
3.49969702,
-0.5879926
],
[
0.82830294,
1.80418988,
3.45878
],
[
2.29664706,
2.65193836,
3.45878
],
[
3.765,
1.80418988,
-0.5879926
],
[
3.765,
3.49969702,
-0.5879926
],
[
3.765,
1.80418988,
3.45878
],
[
5.23334413,
2.65193836,
3.45878
],
[
6.70169706,
1.80418988,
-0.5879926
],
[
6.70169706,
3.49969702,
-0.5879926
],
[
6.70169706,
1.80418988,
3.45878
],
[
-0.64005,
4.3474455,
-0.5879926
],
[
-0.64005,
6.04295264,
-0.5879926
],
[
-0.64005,
4.3474455,
3.45878
],
[
0.82829413,
5.19519398,
3.45878
],
[
2.29664706,
4.3474455,
-0.5879926
],
[
2.29664706,
6.04295264,
-0.5879926
],
[
2.29664706,
4.3474455,
3.45878
],
[
3.765,
5.19519398,
3.45878
],
[
5.23335294,
4.3474455,
-0.5879926
],
[
5.23335294,
6.04295264,
-0.5879926
],
[
5.23335294,
4.3474455,
3.45878
],
[
6.70169706,
5.19519398,
3.45878
],
[
8.17005,
7.7384496,
3.45878
],
[
0.82830294,
6.89070112,
-0.5879926
],
[
0.82830294,
8.58619808,
-0.5879926
],
[
0.82830294,
6.89070112,
3.45878
],
[
2.29664706,
7.7384496,
3.45878
],
[
3.765,
6.89070112,
-0.5879926
],
[
3.765,
8.58619808,
-0.5879926
],
[
3.765,
6.89070112,
3.45878
],
[
5.23334413,
7.7384496,
3.45878
],
[
6.70169706,
6.89070112,
-0.5879926
],
[
6.70169706,
8.58619808,
-0.5879926
],
[
6.70169706,
6.89070112,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3567299143725521913647527648386900752891264744607552015769058044590135987966398972831570169353049040387318133786741802780527290356834645268874431392944535 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.22177993,
-0.68194072,
-0.00125844
],
[
-0.28443151,
0.80054642,
0.00685483
],
[
0.22273752,
-0.24860629,
-0.01830269
],
[
0.04940734,
-0.29029326,
0.0141468
],
[
0.57204692,
-0.49205692,
0.01839115
],
[
0.00188638,
0.4666438,
-0.00996416
],
[
-0.34383336,
-0.08048165,
-0.01565107
],
[
0.21972487,
0.1886701,
0.00731768
],
[
0.03184316,
-0.38892949,
-0.00069273
],
[
-0.3960682,
0.36720684,
-0.00795899
],
[
0.00283625,
0.19051379,
0.01936108
],
[
-0.30012474,
0.08695334,
0.00955686
],
[
0.2495721,
0.20303496,
-0.00428549
],
[
0.01120615,
-0.41923084,
-0.013722
],
[
-0.39752773,
0.39376115,
-0.00754191
],
[
-0.02469878,
0.2089646,
0.01444817
],
[
-0.28367243,
0.06009047,
-0.01653974
],
[
0.20909111,
-0.66541898,
-0.00709397
],
[
-0.27505671,
0.78477964,
0.02552369
],
[
0.20565161,
-0.25069272,
-0.01110689
],
[
0.06775426,
-0.27237783,
0.01222545
],
[
0.57829644,
-0.51846723,
-0.00778773
],
[
0.00259711,
0.50442688,
0.00022423
],
[
-0.36335386,
-0.10439204,
-0.04523705
],
[
0.20299896,
-0.70804195,
0.00611478
],
[
-0.29592462,
0.81527436,
0.01136403
],
[
0.23927777,
-0.272366,
-0.01355435
],
[
0.06484241,
-0.29500098,
0.01516302
],
[
0.56337617,
-0.50377426,
-0.00475503
],
[
-0.01920577,
0.47179277,
-0.00949051
],
[
-0.35142206,
-0.07272683,
-0.00253025
],
[
0.22926835,
0.18293126,
-0.00092467
],
[
0.02088129,
-0.44668205,
0.00524976
],
[
-0.44195273,
0.39979879,
-0.00931052
],
[
-0.01977919,
0.16439508,
-0.00354133
],
[
-0.29694187,
0.10984598,
0.00007868
],
[
0.23736671,
0.18759474,
-0.01040027
],
[
0.02846434,
-0.42335793,
0.01923302
],
[
-0.40668705,
0.3967342,
-0.00658586
],
[
-0.01533427,
0.19956614,
-0.00949154
],
[
-0.27579521,
0.07307911,
0.01487193
],
[
0.23878252,
-0.7128232,
-0.00203655
],
[
-0.27291988,
0.80902792,
-0.0175683
],
[
0.21710564,
-0.22318597,
-0.0129115
],
[
0.03452924,
-0.27284531,
0.00282237
],
[
0.61497434,
-0.49593047,
-0.03728989
],
[
-0.0115358,
0.47524975,
0.00300442
],
[
-0.32419971,
-0.09666705,
0.0070626
]
]
| null | [
[
-0.3606569997148106,
0.004240199503684881,
0.000015106485295263001
],
[
0.004240199503684881,
-0.3551731409662995,
-0.000038773101843641745
],
[
0.000015106485295263001,
-0.000038773101843641745,
-0.0066164792187972015
]
]
| true | null | null | -396.147376 | null | 0.465581 | 0.867394 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:21:27 | 6189706894276627703360845961507189534187522244666939030803666335632651941647153168245518641211367010131451434093902419011128692797332948578640789064504308 | PO_6189706894276627703360845 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_37"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 8833121493484616199772528679940829648988050029554785263068613664935415761722350914756632389259964177668901382951422020505464727787187445245838206678103772 | CO_8833121493484616199772528 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
7.9065,
0,
0
],
[
0,
9.12963555,
0
],
[
0,
0,
7.263438
]
]
| [
[
-0.18825,
-0.21737228,
-0.172939
],
[
-0.18825,
1.30423669,
-0.172939
],
[
-0.18825,
-0.21737228,
3.45878
],
[
1.12949473,
0.54342947,
3.45878
],
[
2.44724736,
-0.21737228,
-0.172939
],
[
2.44724736,
1.30423669,
-0.172939
],
[
2.44724736,
-0.21737228,
3.45878
],
[
3.765,
0.54342947,
3.45878
],
[
5.08275264,
-0.21737228,
-0.172939
],
[
5.08275264,
1.30423669,
-0.172939
],
[
5.08275264,
-0.21737228,
3.45878
],
[
6.40049736,
0.54342947,
3.45878
],
[
7.71825,
2.82583653,
3.45878
],
[
1.12950264,
2.06503661,
-0.172939
],
[
1.12950264,
3.58664558,
-0.172939
],
[
1.12950264,
2.06503661,
3.45878
],
[
2.44724736,
2.82583653,
3.45878
],
[
3.765,
2.06503661,
-0.172939
],
[
3.765,
3.58664558,
-0.172939
],
[
3.765,
2.06503661,
3.45878
],
[
5.08274473,
2.82583653,
3.45878
],
[
6.40049736,
2.06503661,
-0.172939
],
[
6.40049736,
3.58664558,
-0.172939
],
[
6.40049736,
2.06503661,
3.45878
],
[
-0.18825,
4.3474455,
-0.172939
],
[
-0.18825,
5.86905447,
-0.172939
],
[
-0.18825,
4.3474455,
3.45878
],
[
1.12949473,
5.10824542,
3.45878
],
[
2.44724736,
4.3474455,
-0.172939
],
[
2.44724736,
5.86905447,
-0.172939
],
[
2.44724736,
4.3474455,
3.45878
],
[
3.765,
5.10824542,
3.45878
],
[
5.08275264,
4.3474455,
-0.172939
],
[
5.08275264,
5.86905447,
-0.172939
],
[
5.08275264,
4.3474455,
3.45878
],
[
6.40049736,
5.10824542,
3.45878
],
[
7.71825,
7.39065431,
3.45878
],
[
1.12950264,
6.62985439,
-0.172939
],
[
1.12950264,
8.15146336,
-0.172939
],
[
1.12950264,
6.62985439,
3.45878
],
[
2.44724736,
7.39065431,
3.45878
],
[
3.765,
6.62985439,
-0.172939
],
[
3.765,
8.15146336,
-0.172939
],
[
3.765,
6.62985439,
3.45878
],
[
5.08274473,
7.39065431,
3.45878
],
[
6.40049736,
6.62985439,
-0.172939
],
[
6.40049736,
8.15146336,
-0.172939
],
[
6.40049736,
6.62985439,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4005500549256715910947160576258002990077496623682507582650792276303884848461003076101282001821174264777317802311313328775552313712712768608410464086673824 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.22137416,
-0.64186087,
0.00652261
],
[
-0.05490139,
0.72549968,
-0.02009958
],
[
0.23987434,
0.15761328,
0.00900503
],
[
-0.18787091,
-0.42201772,
0.00651181
],
[
0.39332555,
-0.49128447,
0.00872784
],
[
0.0517288,
0.47807418,
-0.02389548
],
[
-0.04862358,
0.25044535,
0.00767254
],
[
0.04829547,
-0.23416532,
-0.0019882
],
[
-0.0172983,
-0.41510323,
-0.01571175
],
[
-0.20338724,
0.44669542,
-0.02161825
],
[
-0.07443526,
0.47414611,
0.05684382
],
[
-0.26906021,
-0.05984516,
0.01238282
],
[
0.06487378,
-0.19074625,
0.0031443
],
[
0.00728631,
-0.42653258,
-0.03923335
],
[
-0.24099958,
0.46481297,
-0.0214794
],
[
-0.11472495,
0.46714471,
0.0375532
],
[
-0.25978261,
-0.07897635,
-0.01820961
],
[
0.24229145,
-0.60126211,
-0.0399734
],
[
-0.07183918,
0.71469004,
-0.01485548
],
[
0.27659646,
0.24082627,
0.03285166
],
[
-0.23206552,
-0.4384582,
0.03505792
],
[
0.3296521,
-0.50331604,
0.00885229
],
[
0.03912021,
0.47202985,
0.00716134
],
[
-0.02785595,
0.14847659,
0.00042017
],
[
0.26153784,
-0.64376524,
-0.00060171
],
[
-0.08359252,
0.72765605,
-0.01585112
],
[
0.31892474,
0.17895948,
0.04638184
],
[
-0.24348252,
-0.44665325,
0.02562295
],
[
0.38019188,
-0.51738261,
-0.00573319
],
[
0.04009734,
0.4818783,
-0.03903587
],
[
-0.03475346,
0.19531922,
0.00056776
],
[
0.06267781,
-0.24749904,
0.01623786
],
[
-0.00577279,
-0.44467224,
-0.02812697
],
[
-0.23545153,
0.47402371,
-0.02142334
],
[
-0.10188802,
0.46471165,
0.01225477
],
[
-0.27404872,
-0.07311357,
0.00171769
],
[
0.0643127,
-0.17935444,
0.0140892
],
[
0.02181676,
-0.43116983,
-0.00637244
],
[
-0.24563272,
0.44242793,
0.00758819
],
[
-0.04987431,
0.45968869,
0.01833201
],
[
-0.27094761,
-0.14835779,
0.03807416
],
[
0.26195955,
-0.6783058,
0.01394417
],
[
-0.05809969,
0.77514719,
-0.02516935
],
[
0.24402714,
0.23330442,
0.00218054
],
[
-0.21975109,
-0.45660712,
0.01293619
],
[
0.34967351,
-0.51035241,
-0.04531162
],
[
0.06755729,
0.48165408,
-0.0420012
],
[
-0.06113137,
0.18577214,
0.0008609
]
]
| null | [
[
-0.18208423779165073,
0.004214602727172465,
0.000020365331949872215
],
[
0.004214602727172465,
-0.17117872833571815,
-0.000008009411770037407
],
[
0.000020365331949872215,
-0.000008009411770037407,
-0.005969538667731223
]
]
| true | null | null | -457.244105 | null | 0.457796 | 0.777729 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:19:33 | 7580003584240978853539695318799667056947190731682201460399089412958887300671375820672996259234814490320502646718274524551178609849785002196058310293999141 | PO_7580003584240978853539695 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_25"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 6070576479647086864249644792718605991084261511773007866632239419250250788207257980482789519618597500347277809942980001866021817165684426541912617765779732 | CO_6070576479647086864249644 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
6.5511,
0,
0
],
[
0,
7.56455517,
0
],
[
0,
0,
6.0182772
]
]
| [
[
0.48945,
0.56516791,
0.4496414
],
[
0.48945,
1.82592207,
0.4496414
],
[
0.48945,
0.56516791,
3.45878
],
[
1.58129563,
1.1955465,
3.45878
],
[
2.67314782,
0.56516791,
0.4496414
],
[
2.67314782,
1.82592207,
0.4496414
],
[
2.67314782,
0.56516791,
3.45878
],
[
3.765,
1.1955465,
3.45878
],
[
4.85685218,
0.56516791,
0.4496414
],
[
4.85685218,
1.82592207,
0.4496414
],
[
4.85685218,
0.56516791,
3.45878
],
[
5.94869782,
1.1955465,
3.45878
],
[
7.04055,
3.08668378,
3.45878
],
[
1.58130218,
2.45630671,
0.4496414
],
[
1.58130218,
3.71706086,
0.4496414
],
[
1.58130218,
2.45630671,
3.45878
],
[
2.67314782,
3.08668378,
3.45878
],
[
3.765,
2.45630671,
0.4496414
],
[
3.765,
3.71706086,
0.4496414
],
[
3.765,
2.45630671,
3.45878
],
[
4.85684563,
3.08668378,
3.45878
],
[
5.94869782,
2.45630671,
0.4496414
],
[
5.94869782,
3.71706086,
0.4496414
],
[
5.94869782,
2.45630671,
3.45878
],
[
0.48945,
4.3474455,
0.4496414
],
[
0.48945,
5.60820722,
0.4496414
],
[
0.48945,
4.3474455,
3.45878
],
[
1.58129563,
4.97782258,
3.45878
],
[
2.67314782,
4.3474455,
0.4496414
],
[
2.67314782,
5.60820722,
0.4496414
],
[
2.67314782,
4.3474455,
3.45878
],
[
3.765,
4.97782258,
3.45878
],
[
4.85685218,
4.3474455,
0.4496414
],
[
4.85685218,
5.60820722,
0.4496414
],
[
4.85685218,
4.3474455,
3.45878
],
[
5.94869782,
4.97782258,
3.45878
],
[
7.04055,
6.86896137,
3.45878
],
[
1.58130218,
6.23858429,
0.4496414
],
[
1.58130218,
7.49933844,
0.4496414
],
[
1.58130218,
6.23858429,
3.45878
],
[
2.67314782,
6.86896137,
3.45878
],
[
3.765,
6.23858429,
0.4496414
],
[
3.765,
7.49933844,
0.4496414
],
[
3.765,
6.23858429,
3.45878
],
[
4.85684563,
6.86896137,
3.45878
],
[
5.94869782,
6.23858429,
0.4496414
],
[
5.94869782,
7.49933844,
0.4496414
],
[
5.94869782,
6.23858429,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1353865059948521616713365751702653272282118475779648613647454108650892919378875582558785868862338862013431461257581975680491749016865065414923552514733179 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.08606827,
-0.92555696,
0.01699282
],
[
-0.020763,
1.05965481,
0.03384319
],
[
0.12219485,
0.90460624,
0.04516248
],
[
0.22362979,
-0.60348894,
-0.02666333
],
[
-0.13566023,
-0.71263909,
-0.02808943
],
[
-0.26072631,
0.28966739,
0.04795964
],
[
0.0372868,
0.90648233,
0.08030474
],
[
-0.22515874,
-1.07625009,
0.00334179
],
[
-0.09554901,
-0.89674805,
-0.00396818
],
[
0.24831315,
0.82352443,
-0.01048616
],
[
0.01123135,
0.85411634,
-0.04062088
],
[
-0.30587336,
-0.54146375,
0.01229745
],
[
-0.22900658,
-1.11827187,
0.03608236
],
[
-0.03960466,
-0.78546055,
0.02596031
],
[
0.28625051,
0.65693183,
0.02828434
],
[
-0.06431167,
0.72469843,
-0.06664033
],
[
-0.30779265,
-0.34372278,
0.0332384
],
[
0.15869892,
-0.95672229,
-0.00904875
],
[
-0.01405526,
1.10911872,
-0.02621282
],
[
0.20839889,
0.86960335,
0.01737442
],
[
0.18924815,
-0.71728921,
0.00125896
],
[
-0.14956224,
-0.84546873,
0.03026277
],
[
-0.26744126,
0.44014401,
0.00880858
],
[
0.07074634,
1.00189608,
0.00841207
],
[
0.10001655,
-0.90997532,
0.03534797
],
[
0.03297611,
1.05114194,
-0.01013285
],
[
0.11672446,
0.90067252,
0.11056905
],
[
0.18759732,
-0.60463835,
-0.03229006
],
[
-0.13589474,
-0.79576414,
0.05143823
],
[
-0.27032276,
0.31857555,
0.02222304
],
[
0.06407151,
0.8611054,
0.05305513
],
[
-0.2384431,
-1.0794772,
-0.00134741
],
[
-0.06067006,
-0.92938628,
-0.02351029
],
[
0.30716009,
0.84995788,
0.07045526
],
[
-0.00549816,
0.82740518,
-0.03823976
],
[
-0.28655857,
-0.54804652,
0.00742002
],
[
-0.2085254,
-1.12126343,
0.00139215
],
[
-0.08851984,
-0.82070412,
-0.02102786
],
[
0.28403551,
0.68795882,
0.02067249
],
[
-0.05388569,
0.74963481,
-0.1051794
],
[
-0.3058749,
-0.38437143,
0.07379447
],
[
0.16121889,
-0.93114769,
0.02100729
],
[
0.01332344,
1.0858666,
-0.03077345
],
[
0.19557225,
0.84998822,
0.00556759
],
[
0.24695905,
-0.74380854,
0.02564094
],
[
-0.2078049,
-0.78254304,
0.02349126
],
[
-0.23649038,
0.39101592,
0.00097096
],
[
0.02682944,
1.02133019,
0.05953402
]
]
| null | [
[
0.5146913964029122,
-0.0012209650237906722,
-0.00001947495480714913
],
[
-0.0012209650237906722,
0.5390760257999435,
0.00005624601623476262
],
[
-0.00001947495480714913,
0.00005624601623476262,
0.010213057874203872
]
]
| true | null | null | -407.615404 | null | 0.829047 | 1.14205 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:18:53 | 2197485649145371696835062395366769351973670883001982260036322382562840181669912710181278970027764428486334260660988249273546627555089062462545428826758128 | PO_2197485649145371696835062 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_7"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 6309011876097140669869096517329078182053417897276558241847154411258638422795934937320318301401536725713961170228242588804026761202531443001877400055184412 | CO_6309011876097140669869096 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
7.6053,
0,
0
],
[
0,
8.78183991,
0
],
[
0,
0,
6.9867356
]
]
| [
[
-0.03765,
-0.04347446,
-0.0345878
],
[
-0.03765,
1.42016846,
-0.0345878
],
[
-0.03765,
-0.04347446,
3.45878
],
[
1.22989493,
0.68834437,
3.45878
],
[
2.49744746,
-0.04347446,
-0.0345878
],
[
2.49744746,
1.42016846,
-0.0345878
],
[
2.49744746,
-0.04347446,
3.45878
],
[
3.765,
0.68834437,
3.45878
],
[
5.03255254,
-0.04347446,
-0.0345878
],
[
5.03255254,
1.42016846,
-0.0345878
],
[
5.03255254,
-0.04347446,
3.45878
],
[
6.30009746,
0.68834437,
3.45878
],
[
7.56765,
2.88380259,
3.45878
],
[
1.22990254,
2.15198552,
-0.0345878
],
[
1.22990254,
3.61561965,
-0.0345878
],
[
1.22990254,
2.15198552,
3.45878
],
[
2.49744746,
2.88380259,
3.45878
],
[
3.765,
2.15198552,
-0.0345878
],
[
3.765,
3.61561965,
-0.0345878
],
[
3.765,
2.15198552,
3.45878
],
[
5.03254493,
2.88380259,
3.45878
],
[
6.30009746,
2.15198552,
-0.0345878
],
[
6.30009746,
3.61561965,
-0.0345878
],
[
6.30009746,
2.15198552,
3.45878
],
[
-0.03765,
4.3474455,
-0.0345878
],
[
-0.03765,
5.81108841,
-0.0345878
],
[
-0.03765,
4.3474455,
3.45878
],
[
1.22989493,
5.07926257,
3.45878
],
[
2.49744746,
4.3474455,
-0.0345878
],
[
2.49744746,
5.81108841,
-0.0345878
],
[
2.49744746,
4.3474455,
3.45878
],
[
3.765,
5.07926257,
3.45878
],
[
5.03255254,
4.3474455,
-0.0345878
],
[
5.03255254,
5.81108841,
-0.0345878
],
[
5.03255254,
4.3474455,
3.45878
],
[
6.30009746,
5.07926257,
3.45878
],
[
7.56765,
7.27472254,
3.45878
],
[
1.22990254,
6.54290548,
-0.0345878
],
[
1.22990254,
8.00653961,
-0.0345878
],
[
1.22990254,
6.54290548,
3.45878
],
[
2.49744746,
7.27472254,
3.45878
],
[
3.765,
6.54290548,
-0.0345878
],
[
3.765,
8.00653961,
-0.0345878
],
[
3.765,
6.54290548,
3.45878
],
[
5.03254493,
7.27472254,
3.45878
],
[
6.30009746,
6.54290548,
-0.0345878
],
[
6.30009746,
8.00653961,
-0.0345878
],
[
6.30009746,
6.54290548,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1532849215893091732257170897471774749152526984413951986829816322566839929090039653912233131967617213502689936094541753633260476588485633388314206580669908 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.155172,
-0.72404787,
0.04139744
],
[
-0.01167209,
0.77638814,
0.00468869
],
[
0.22789265,
0.25030495,
-0.01018068
],
[
-0.24190008,
-0.52699707,
-0.01901908
],
[
0.38070462,
-0.58050424,
0.02968935
],
[
0.08517342,
0.55188716,
0.00552182
],
[
-0.01932508,
0.3322991,
-0.01883137
],
[
-0.00403195,
-0.38184169,
-0.01816384
],
[
-0.0314919,
-0.51705553,
-0.00959028
],
[
-0.15627461,
0.5030085,
-0.00433229
],
[
-0.06894276,
0.56385856,
0.04877118
],
[
-0.31158649,
-0.16950496,
-0.01069033
],
[
0.03101311,
-0.33422096,
-0.02315852
],
[
0.00612764,
-0.55161562,
-0.01690694
],
[
-0.17519135,
0.53345487,
0.00531045
],
[
-0.10957341,
0.56451992,
0.01855932
],
[
-0.31323938,
-0.20209537,
-0.04589276
],
[
0.20106167,
-0.71606522,
-0.01414114
],
[
-0.03830508,
0.79485026,
0.00730431
],
[
0.25858536,
0.33728349,
-0.00572393
],
[
-0.29754306,
-0.51461373,
0.01331624
],
[
0.29418687,
-0.58943059,
0.03302857
],
[
0.06945035,
0.53462332,
0.03003443
],
[
0.02270287,
0.19886518,
-0.02498318
],
[
0.21612645,
-0.74304535,
0.0144276
],
[
-0.06073589,
0.79089288,
0.01138512
],
[
0.33136156,
0.28568686,
0.01995353
],
[
-0.32345503,
-0.53608387,
0.01334298
],
[
0.35316136,
-0.63889759,
0.01672437
],
[
0.08802613,
0.58075213,
-0.01641271
],
[
0.00105222,
0.26312645,
-0.01436125
],
[
0.02234904,
-0.38052565,
0.00243306
],
[
-0.0093244,
-0.56370273,
-0.01209688
],
[
-0.18280217,
0.54544941,
0.00467223
],
[
-0.1068503,
0.55347372,
-0.01076953
],
[
-0.32586443,
-0.16907554,
-0.03410598
],
[
0.01299687,
-0.30480006,
-0.01468165
],
[
0.03433227,
-0.54408452,
0.00887132
],
[
-0.19437449,
0.48198939,
0.04278496
],
[
-0.01292127,
0.56667167,
0.00832001
],
[
-0.33065906,
-0.2799331,
0.020925
],
[
0.20287039,
-0.78990444,
0.03544157
],
[
-0.02898428,
0.84897406,
-0.00422481
],
[
0.21023487,
0.33319446,
-0.03222115
],
[
-0.27611047,
-0.5313993,
-0.01148386
],
[
0.32045113,
-0.62302435,
-0.0160702
],
[
0.11182904,
0.56413987,
-0.02612488
],
[
-0.00919069,
0.26199247,
-0.02283298
]
]
| null | [
[
-0.08138030235375895,
0.0043987674752780865,
0.000005708848098780513
],
[
0.0043987674752780865,
-0.06769404022930543,
-0.000008367636890429097
],
[
0.000005708848098780513,
-0.000008367636890429097,
-0.005053215943798948
]
]
| true | null | null | -467.344498 | null | 0.541153 | 0.849479 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:23:09 | 13083754621335688443212020378373446886268047738791795203882409366025140915531251996067875047759321504840718339722010437731083177894874827392754418019123877 | PO_1308375462133568844321202 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_21"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 7263799776525909481173805876313344703027342376160545549504300949737646192845884139265579356323728945732738846928270229512817480978399804297241408670145330 | CO_7263799776525909481173805 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
6.2499,
0,
0
],
[
0,
7.21675953,
0
],
[
0,
0,
5.7415748
]
]
| [
[
0.64005,
0.73906573,
0.5879926
],
[
0.64005,
1.94185418,
0.5879926
],
[
0.64005,
0.73906573,
3.45878
],
[
1.68169583,
1.3404614,
3.45878
],
[
2.72334792,
0.73906573,
0.5879926
],
[
2.72334792,
1.94185418,
0.5879926
],
[
2.72334792,
0.73906573,
3.45878
],
[
3.765,
1.3404614,
3.45878
],
[
4.80665208,
0.73906573,
0.5879926
],
[
4.80665208,
1.94185418,
0.5879926
],
[
4.80665208,
0.73906573,
3.45878
],
[
5.84829792,
1.3404614,
3.45878
],
[
6.88995,
3.14464984,
3.45878
],
[
1.68170208,
2.54325562,
0.5879926
],
[
1.68170208,
3.74604406,
0.5879926
],
[
1.68170208,
2.54325562,
3.45878
],
[
2.72334792,
3.14464984,
3.45878
],
[
3.765,
2.54325562,
0.5879926
],
[
3.765,
3.74604406,
0.5879926
],
[
3.765,
2.54325562,
3.45878
],
[
4.80664583,
3.14464984,
3.45878
],
[
5.84829792,
2.54325562,
0.5879926
],
[
5.84829792,
3.74604406,
0.5879926
],
[
5.84829792,
2.54325562,
3.45878
],
[
0.64005,
4.3474455,
0.5879926
],
[
0.64005,
5.55023394,
0.5879926
],
[
0.64005,
4.3474455,
3.45878
],
[
1.68169583,
4.94883972,
3.45878
],
[
2.72334792,
4.3474455,
0.5879926
],
[
2.72334792,
5.55023394,
0.5879926
],
[
2.72334792,
4.3474455,
3.45878
],
[
3.765,
4.94883972,
3.45878
],
[
4.80665208,
4.3474455,
0.5879926
],
[
4.80665208,
5.55023394,
0.5879926
],
[
4.80665208,
4.3474455,
3.45878
],
[
5.84829792,
4.94883972,
3.45878
],
[
6.88995,
6.7530296,
3.45878
],
[
1.68170208,
6.15163538,
0.5879926
],
[
1.68170208,
7.35442383,
0.5879926
],
[
1.68170208,
6.15163538,
3.45878
],
[
2.72334792,
6.7530296,
3.45878
],
[
3.765,
6.15163538,
0.5879926
],
[
3.765,
7.35442383,
0.5879926
],
[
3.765,
6.15163538,
3.45878
],
[
4.80664583,
6.7530296,
3.45878
],
[
5.84829792,
6.15163538,
0.5879926
],
[
5.84829792,
7.35442383,
0.5879926
],
[
5.84829792,
6.15163538,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7907682080723984934138871706171251101006301072058474633771090128954531030779634435161048307913106981115169466770714397171977277156243870994294130541545100 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.0479689,
-1.02595253,
-0.03133196
],
[
0.12456517,
1.18081082,
-0.02094043
],
[
0.04032465,
0.90044315,
0.05461031
],
[
0.26828159,
-0.48550243,
-0.04749474
],
[
-0.21037218,
-0.83437984,
-0.08703665
],
[
-0.44541435,
0.50926728,
0.04005054
],
[
0.17814332,
1.15565535,
-0.0325832
],
[
0.01133832,
-1.33778536,
-0.03030752
],
[
0.00424178,
-0.87505266,
0.0043148
],
[
0.29211896,
0.67602239,
-0.04266102
],
[
-0.15631987,
1.15232539,
-0.00264134
],
[
-0.43781484,
-0.80384861,
-0.01506993
],
[
-0.01258699,
-1.27812998,
-0.0043148
],
[
0.030109,
-0.75349705,
0.02199522
],
[
0.33881604,
0.4829156,
0.01036942
],
[
-0.18043495,
0.92238077,
-0.05988116
],
[
-0.40664333,
-0.6336432,
0.01590718
],
[
0.18427816,
-1.14036068,
-0.06063252
],
[
0.10009112,
1.32438324,
-0.0589606
],
[
0.09352583,
0.85974976,
0.03063048
],
[
0.26572922,
-0.61122216,
0.01208351
],
[
-0.25374651,
-1.04173474,
0.01455462
],
[
-0.4406876,
0.75625925,
-0.01584855
],
[
0.15177261,
1.20370294,
-0.09381126
],
[
0.06888979,
-1.08027433,
-0.02110294
],
[
0.17837577,
1.23849137,
-0.0411043
],
[
0.01912091,
0.81936596,
0.13796369
],
[
0.2568903,
-0.51221102,
-0.05579932
],
[
-0.18932221,
-0.98972257,
0.04344324
],
[
-0.44490984,
0.61370201,
-0.00909297
],
[
0.21004818,
1.07508011,
-0.03213784
],
[
-0.01488325,
-1.37275482,
-0.03734337
],
[
0.03314994,
-0.98143856,
-0.00694689
],
[
0.32859423,
0.77476096,
0.0552187
],
[
-0.16507085,
1.03677143,
-0.03987414
],
[
-0.41789217,
-0.82466561,
-0.00764888
],
[
0.01480148,
-1.37436195,
-0.01002742
],
[
-0.00988137,
-0.73981825,
-0.00448246
],
[
0.34885787,
0.45159033,
0.03964066
],
[
-0.19561493,
0.99035977,
-0.10539797
],
[
-0.41148785,
-0.72440066,
0.02013353
],
[
0.18496883,
-1.11508488,
-0.03250915
],
[
0.14441481,
1.27542744,
-0.04344633
],
[
0.10843582,
0.89069395,
0.04897895
],
[
0.283441,
-0.72313965,
0.02790789
],
[
-0.31707077,
-0.96186868,
0.0034035
],
[
-0.40820211,
0.67972726,
-0.02226419
],
[
0.12409512,
1.25139979,
-0.04235657
]
]
| null | [
[
0.7831908298101722,
-0.0005171128736618802,
0.000059985752477643606
],
[
-0.0005171128736618802,
0.8112561230187869,
-0.00003656138088559906
],
[
0.000059985752477643606,
-0.00003656138088559906,
0.019183871822449735
]
]
| true | null | null | -345.025527 | null | 0.966343 | 1.374478 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:30:41 | 198709488592426909741676962234431700593352259426482858572822158803577380907735245960566405750826493183224078817672096494924674203981044945991156516063625 | PO_1987094885924269097416769 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_3"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 6437263284356803925913433223789832127861698808308172371444446731614252247159254839870922247908822290811982427257679579719543448999137475335668456413260458 | CO_6437263284356803925913433 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
7.4547,
0,
0
],
[
0,
8.60794209,
0
],
[
0,
0,
6.8483844
]
]
| [
[
0.03765,
0.04347446,
0.0345878
],
[
0.03765,
1.47812573,
0.0345878
],
[
0.03765,
0.04347446,
3.45878
],
[
1.28009503,
0.76080181,
3.45878
],
[
2.52254752,
0.04347446,
0.0345878
],
[
2.52254752,
1.47812573,
0.0345878
],
[
2.52254752,
0.04347446,
3.45878
],
[
3.765,
0.76080181,
3.45878
],
[
5.00745248,
0.04347446,
0.0345878
],
[
5.00745248,
1.47812573,
0.0345878
],
[
5.00745248,
0.04347446,
3.45878
],
[
6.24989752,
0.76080181,
3.45878
],
[
7.49235,
2.91278562,
3.45878
],
[
1.28010248,
2.19545998,
0.0345878
],
[
1.28010248,
3.63011125,
0.0345878
],
[
1.28010248,
2.19545998,
3.45878
],
[
2.52254752,
2.91278562,
3.45878
],
[
3.765,
2.19545998,
0.0345878
],
[
3.765,
3.63011125,
0.0345878
],
[
3.765,
2.19545998,
3.45878
],
[
5.00744503,
2.91278562,
3.45878
],
[
6.24989752,
2.19545998,
0.0345878
],
[
6.24989752,
3.63011125,
0.0345878
],
[
6.24989752,
2.19545998,
3.45878
],
[
0.03765,
4.3474455,
0.0345878
],
[
0.03765,
5.78210538,
0.0345878
],
[
0.03765,
4.3474455,
3.45878
],
[
1.28009503,
5.06477114,
3.45878
],
[
2.52254752,
4.3474455,
0.0345878
],
[
2.52254752,
5.78210538,
0.0345878
],
[
2.52254752,
4.3474455,
3.45878
],
[
3.765,
5.06477114,
3.45878
],
[
5.00745248,
4.3474455,
0.0345878
],
[
5.00745248,
5.78210538,
0.0345878
],
[
5.00745248,
4.3474455,
3.45878
],
[
6.24989752,
5.06477114,
3.45878
],
[
7.49235,
7.21675666,
3.45878
],
[
1.28010248,
6.49943102,
0.0345878
],
[
1.28010248,
7.9340823,
0.0345878
],
[
1.28010248,
6.49943102,
3.45878
],
[
2.52254752,
7.21675666,
3.45878
],
[
3.765,
6.49943102,
0.0345878
],
[
3.765,
7.9340823,
0.0345878
],
[
3.765,
6.49943102,
3.45878
],
[
5.00744503,
7.21675666,
3.45878
],
[
6.24989752,
6.49943102,
0.0345878
],
[
6.24989752,
7.9340823,
0.0345878
],
[
6.24989752,
6.49943102,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13404610423399168883493006490600969137055629365895016015076431948504005207891993028536970157802742661141728617904828664745714909647416660675484095522887152 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.14365471,
-0.83562439,
0.00269482
],
[
-0.03774194,
0.86396788,
-0.01616483
],
[
0.24626734,
0.23686169,
-0.03378765
],
[
-0.25843262,
-0.56933512,
-0.0035439
],
[
0.43356689,
-0.59759221,
-0.00403349
],
[
0.09945136,
0.5607986,
-0.00233277
],
[
-0.02029655,
0.34382461,
-0.01802292
],
[
-0.02353446,
-0.39988673,
-0.02773715
],
[
-0.00632358,
-0.57409324,
-0.03244126
],
[
-0.20220851,
0.54663328,
-0.03259709
],
[
-0.046946,
0.58923105,
0.05282524
],
[
-0.35940522,
-0.12165383,
-0.03040832
],
[
0.00722151,
-0.33514615,
-0.03364725
],
[
0.03052043,
-0.59390174,
-0.01494445
],
[
-0.21421745,
0.5829913,
-0.01879846
],
[
-0.0688111,
0.64043734,
0.01393234
],
[
-0.33035872,
-0.2625916,
-0.04395906
],
[
0.2098723,
-0.82968087,
-0.02848491
],
[
-0.08233511,
0.91078068,
-0.0197365
],
[
0.22735832,
0.39619317,
0.00869441
],
[
-0.29844716,
-0.55209802,
0.00512171
],
[
0.3508147,
-0.59582463,
0.02840263
],
[
0.0996113,
0.57070825,
0.02319195
],
[
0.03307485,
0.1877372,
-0.01337435
],
[
0.20835569,
-0.87112202,
-0.01384646
],
[
-0.09947913,
0.8898387,
-0.01387063
],
[
0.32247379,
0.27825553,
0.01190146
],
[
-0.32329715,
-0.58555395,
0.00637295
],
[
0.42325816,
-0.66828197,
-0.00282237
],
[
0.11120007,
0.61063485,
-0.01984656
],
[
0.01048873,
0.29627073,
-0.02018495
],
[
-0.0203233,
-0.42326484,
-0.01334092
],
[
0.01661483,
-0.61842978,
-0.01098964
],
[
-0.22334539,
0.57712697,
-0.02269052
],
[
-0.08639535,
0.5933062,
-0.01610312
],
[
-0.34529134,
-0.15139873,
-0.01557855
],
[
-0.0141108,
-0.31618621,
-0.00447526
],
[
0.06644028,
-0.58355032,
0.01019662
],
[
-0.20832021,
0.52145673,
0.0267127
],
[
0.03590853,
0.62028325,
0.00972091
],
[
-0.35053853,
-0.34925026,
0.00589313
],
[
0.19703331,
-0.90751398,
0.00578359
],
[
-0.06439859,
0.94567814,
-0.00299928
],
[
0.17703967,
0.36959413,
-0.05210782
],
[
-0.28386734,
-0.57463889,
-0.00026023
],
[
0.38739848,
-0.64025374,
-0.04175126
],
[
0.14205067,
0.59436922,
-0.03381902
],
[
-0.00882195,
0.23194466,
-0.02087409
]
]
| null | [
[
-0.020043580184001007,
0.005054808421750848,
-0.0000042051859118487755
],
[
0.005054808421750848,
-0.005600500670989222,
6.372722919874422e-7
],
[
-0.0000042051859118487755,
6.372722919874422e-7,
-0.004248560041401994
]
]
| true | null | null | -469.202696 | null | 0.586477 | 0.947873 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:26:12 | 4284216006214146565954641430209820300911253466282524975356852968657551658696357369071301348385011106744332326556119272041172024710169041046111284260782277 | PO_4284216006214146565954641 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_19"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 1910180443789131313480357391777556803801086209506651738086795585754591415649326374778093101267508294844894571955237651174103808356955591192834108370256804 | CO_1910180443789131313480357 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
8.8854,
0,
0
],
[
0,
10.25997138,
0
],
[
0,
0,
8.1627208
]
]
| [
[
-0.6777,
-0.78254019,
-0.6225804
],
[
-0.6777,
0.9274482,
-0.6225804
],
[
-0.6777,
-0.78254019,
3.45878
],
[
0.80319408,
0.07245606,
3.45878
],
[
2.28409704,
-0.78254019,
-0.6225804
],
[
2.28409704,
0.9274482,
-0.6225804
],
[
2.28409704,
-0.78254019,
3.45878
],
[
3.765,
0.07245606,
3.45878
],
[
5.24590296,
-0.78254019,
-0.6225804
],
[
5.24590296,
0.9274482,
-0.6225804
],
[
5.24590296,
-0.78254019,
3.45878
],
[
6.72679704,
0.07245606,
3.45878
],
[
8.2077,
2.63744685,
3.45878
],
[
0.80320296,
1.78245265,
-0.6225804
],
[
0.80320296,
3.4924513,
-0.6225804
],
[
0.80320296,
1.78245265,
3.45878
],
[
2.28409704,
2.63744685,
3.45878
],
[
3.765,
1.78245265,
-0.6225804
],
[
3.765,
3.4924513,
-0.6225804
],
[
3.765,
1.78245265,
3.45878
],
[
5.24589408,
2.63744685,
3.45878
],
[
6.72679704,
1.78245265,
-0.6225804
],
[
6.72679704,
3.4924513,
-0.6225804
],
[
6.72679704,
1.78245265,
3.45878
],
[
-0.6777,
4.3474455,
-0.6225804
],
[
-0.6777,
6.05744415,
-0.6225804
],
[
-0.6777,
4.3474455,
3.45878
],
[
0.80319408,
5.20243969,
3.45878
],
[
2.28409704,
4.3474455,
-0.6225804
],
[
2.28409704,
6.05744415,
-0.6225804
],
[
2.28409704,
4.3474455,
3.45878
],
[
3.765,
5.20243969,
3.45878
],
[
5.24590296,
4.3474455,
-0.6225804
],
[
5.24590296,
6.05744415,
-0.6225804
],
[
5.24590296,
4.3474455,
3.45878
],
[
6.72679704,
5.20243969,
3.45878
],
[
8.2077,
7.76743254,
3.45878
],
[
0.80320296,
6.91243834,
-0.6225804
],
[
0.80320296,
8.62242673,
-0.6225804
],
[
0.80320296,
6.91243834,
3.45878
],
[
2.28409704,
7.76743254,
3.45878
],
[
3.765,
6.91243834,
-0.6225804
],
[
3.765,
8.62242673,
-0.6225804
],
[
3.765,
6.91243834,
3.45878
],
[
5.24589408,
7.76743254,
3.45878
],
[
6.72679704,
6.91243834,
-0.6225804
],
[
6.72679704,
8.62242673,
-0.6225804
],
[
6.72679704,
6.91243834,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13350491285935092678804486203272880617203767993104863629262656681509882583626740581343091826742781704178074010066305964179282822808157617672352070079578534 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.21722187,
-0.61590467,
-0.00278945
],
[
-0.27328039,
0.77466479,
0.00340042
],
[
0.19085168,
-0.20061424,
-0.02514621
],
[
0.08583787,
-0.27111064,
0.0114782
],
[
0.55618397,
-0.44467841,
0.00941491
],
[
-0.00412504,
0.45591696,
-0.01033445
],
[
-0.35180932,
-0.04150235,
-0.02033975
],
[
0.23166592,
0.2056007,
0.00358453
],
[
0.05325261,
-0.35400426,
-0.00603816
],
[
-0.35400837,
0.37228175,
-0.01183203
],
[
0.01896714,
0.19735371,
0.02002193
],
[
-0.24958599,
0.05960087,
0.00442023
],
[
0.25438833,
0.21530515,
-0.00814002
],
[
0.02797577,
-0.37825048,
-0.01817412
],
[
-0.35438174,
0.39075107,
-0.01028507
],
[
-0.0074478,
0.22161022,
0.00970908
],
[
-0.23723814,
0.04151212,
-0.01829189
],
[
0.21152005,
-0.59674827,
-0.01051341
],
[
-0.25512324,
0.75861516,
0.02464119
],
[
0.16737019,
-0.21557669,
-0.01433194
],
[
0.11805439,
-0.25148779,
0.01521907
],
[
0.55692916,
-0.48391742,
-0.01504113
],
[
-0.00107124,
0.50933363,
-0.00300853
],
[
-0.37229512,
-0.04388449,
-0.05348455
],
[
0.19313713,
-0.63713001,
0.00336184
],
[
-0.28142709,
0.78557163,
0.00543285
],
[
0.19539019,
-0.23462766,
-0.0237052
],
[
0.11646424,
-0.27269359,
0.01487656
],
[
0.53789053,
-0.46035314,
-0.01082661
],
[
-0.02969964,
0.47209928,
-0.01249699
],
[
-0.36709473,
-0.02630591,
-0.00393629
],
[
0.24131278,
0.2040126,
-0.00244283
],
[
0.04267028,
-0.41337011,
-0.00225717
],
[
-0.39493216,
0.40633682,
-0.01242756
],
[
-0.00524256,
0.17197196,
-0.01040182
],
[
-0.2453761,
0.09251733,
-0.00354853
],
[
0.25270509,
0.19604127,
-0.01377035
],
[
0.05336318,
-0.37875756,
0.01953593
],
[
-0.37107988,
0.38563193,
-0.00805979
],
[
-0.00639455,
0.20866529,
-0.01277264
],
[
-0.23252631,
0.06336026,
0.00715003
],
[
0.23857475,
-0.64005163,
-0.00692734
],
[
-0.25873553,
0.77865303,
-0.01953748
],
[
0.19010751,
-0.19411015,
-0.01778481
],
[
0.08038548,
-0.24960502,
-0.00027823
],
[
0.58819941,
-0.46635478,
-0.04402284
],
[
-0.01385006,
0.48301897,
-0.0001908
],
[
-0.3357026,
-0.05196588,
0.0022438
]
]
| null | [
[
-0.36898619917642717,
0.004233030391311191,
0.000004185719280356996
],
[
0.004233030391311191,
-0.36374022839430814,
-0.00003791795970197031
],
[
0.000004185719280356996,
-0.00003791795970197031,
-0.006507754558776168
]
]
| true | null | null | -389.929074 | null | 0.441688 | 0.834478 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:17:18 | 2272905453156085666069247721069518129559894757584184607572785360508427533765110255719570016943926493038723066707715850961486367923333464227666244774548594 | PO_2272905453156085666069247 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_38"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 10623822025128954260839976462476503819393368839470095805740241099089451651088755083027368742795308678802065944573656611748584015997572913665416812367210910 | CO_1062382202512895426083997 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
8.9607,
0,
0
],
[
0,
10.34692029,
0
],
[
0,
0,
8.2318964
]
]
| [
[
-0.71535,
-0.82601464,
-0.6571682
],
[
-0.71535,
0.89846517,
-0.6571682
],
[
-0.71535,
-0.82601464,
3.45878
],
[
0.77809403,
0.03622733,
3.45878
],
[
2.27154701,
-0.82601464,
-0.6571682
],
[
2.27154701,
0.89846517,
-0.6571682
],
[
2.27154701,
-0.82601464,
3.45878
],
[
3.765,
0.03622733,
3.45878
],
[
5.25845299,
-0.82601464,
-0.6571682
],
[
5.25845299,
0.89846517,
-0.6571682
],
[
5.25845299,
-0.82601464,
3.45878
],
[
6.75189701,
0.03622733,
3.45878
],
[
8.24535,
2.62295534,
3.45878
],
[
0.77810299,
1.76071543,
-0.6571682
],
[
0.77810299,
3.48519524,
-0.6571682
],
[
0.77810299,
1.76071543,
3.45878
],
[
2.27154701,
2.62295534,
3.45878
],
[
3.765,
1.76071543,
-0.6571682
],
[
3.765,
3.48519524,
-0.6571682
],
[
3.765,
1.76071543,
3.45878
],
[
5.25844403,
2.62295534,
3.45878
],
[
6.75189701,
1.76071543,
-0.6571682
],
[
6.75189701,
3.48519524,
-0.6571682
],
[
6.75189701,
1.76071543,
3.45878
],
[
-0.71535,
4.3474455,
-0.6571682
],
[
-0.71535,
6.07193566,
-0.6571682
],
[
-0.71535,
4.3474455,
3.45878
],
[
0.77809403,
5.20968541,
3.45878
],
[
2.27154701,
4.3474455,
-0.6571682
],
[
2.27154701,
6.07193566,
-0.6571682
],
[
2.27154701,
4.3474455,
3.45878
],
[
3.765,
5.20968541,
3.45878
],
[
5.25845299,
4.3474455,
-0.6571682
],
[
5.25845299,
6.07193566,
-0.6571682
],
[
5.25845299,
4.3474455,
3.45878
],
[
6.75189701,
5.20968541,
3.45878
],
[
8.24535,
7.79641548,
3.45878
],
[
0.77810299,
6.93417557,
-0.6571682
],
[
0.77810299,
8.65866574,
-0.6571682
],
[
0.77810299,
6.93417557,
3.45878
],
[
2.27154701,
7.79641548,
3.45878
],
[
3.765,
6.93417557,
-0.6571682
],
[
3.765,
8.65866574,
-0.6571682
],
[
3.765,
6.93417557,
3.45878
],
[
5.25844403,
7.79641548,
3.45878
],
[
6.75189701,
6.93417557,
-0.6571682
],
[
6.75189701,
8.65866574,
-0.6571682
],
[
6.75189701,
6.93417557,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12687916809253175947976659937272158978307907838328730441004301577965816745265906794256969168058709282939572479351102988560000371681883212701024108180766573 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.20698411,
-0.58709011,
0.01061113
],
[
-0.27478362,
0.70719442,
0.02253573
],
[
0.11631613,
-0.22176141,
-0.00658123
],
[
0.11371747,
-0.27109007,
0.02071775
],
[
0.50495968,
-0.44842905,
0.0177771
],
[
-0.04042236,
0.42464569,
0.00426903
],
[
-0.37731346,
-0.03005038,
-0.00538656
],
[
0.21232593,
0.17665242,
0.01842149
],
[
0.05278873,
-0.36167577,
0.0056797
],
[
-0.36248061,
0.34446592,
0.00510782
],
[
-0.00194758,
0.16862812,
0.02873176
],
[
-0.23466211,
0.01831555,
0.01412726
],
[
0.23729625,
0.19891866,
0.00525336
],
[
0.02836045,
-0.39522581,
-0.00614615
],
[
-0.36165468,
0.36818706,
0.00353721
],
[
-0.02506598,
0.1832784,
0.02152568
],
[
-0.2132506,
-0.01102615,
-0.00190695
],
[
0.2005515,
-0.57647178,
0.0032703
],
[
-0.26738366,
0.69572701,
0.0374992
],
[
0.09787304,
-0.22170279,
-0.00238934
],
[
0.1373265,
-0.25659099,
0.02686184
],
[
0.50934391,
-0.46866492,
-0.00340042
],
[
-0.04203617,
0.45954829,
0.00510731
],
[
-0.40246276,
-0.04862615,
-0.03423815
],
[
0.18837079,
-0.61176061,
0.01369578
],
[
-0.28805615,
0.72103265,
0.02286281
],
[
0.12149081,
-0.25201082,
-0.00436006
],
[
0.13570755,
-0.26839216,
0.02843708
],
[
0.49939466,
-0.45942538,
0.00406589
],
[
-0.06154691,
0.43958807,
0.00277248
],
[
-0.38097976,
-0.01687814,
0.00937017
],
[
0.21877088,
0.16582992,
0.00595227
],
[
0.04371324,
-0.41631642,
0.01390406
],
[
-0.39369429,
0.37281917,
0.00285682
],
[
-0.02985032,
0.14724746,
0.00542411
],
[
-0.22761906,
0.04026705,
0.00548685
],
[
0.22206432,
0.17973861,
0.00199078
],
[
0.05226879,
-0.39062044,
0.0270907
],
[
-0.36809037,
0.36387483,
0.00417338
],
[
-0.01919034,
0.16998839,
0.00029725
],
[
-0.20659737,
0.0046208,
0.02236704
],
[
0.21899048,
-0.61916829,
-0.00198049
],
[
-0.2670756,
0.71660933,
-0.00297511
],
[
0.10728692,
-0.19452517,
-0.00763499
],
[
0.10691613,
-0.25491547,
0.0172803
],
[
0.54020633,
-0.45877533,
-0.0281064
],
[
-0.05602869,
0.43824838,
0.02004558
],
[
-0.36080869,
-0.0401426,
0.01369218
]
]
| null | [
[
-0.3763781973325507,
0.0043326955931699985,
0.000007871663897292176
],
[
0.0043326955931699985,
-0.37148488762731324,
-0.00004171664907588653
],
[
0.000007871663897292176,
-0.00004171664907588653,
-0.0064821892366694065
]
]
| true | null | null | -383.629364 | null | 0.420071 | 0.77678 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:36:18 | 12916324863506590296020350120394767374450261846585019210280074731896960348356399895837833314906385043602218769088751747123064472566263252559478615915100641 | PO_1291632486350659029602035 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_39"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 8903939879411151052823891692176866610180358583838000161931273178084840541338242121317903863990247163505853399812254058871849290932878158567766517577173375 | CO_8903939879411151052823891 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
7.8312,
0,
0
],
[
0,
9.04268664,
0
],
[
0,
0,
7.1942624
]
]
| [
[
-0.1506,
-0.17389782,
-0.1383512
],
[
-0.1506,
1.33321963,
-0.1383512
],
[
-0.1506,
-0.17389782,
3.45878
],
[
1.15459478,
0.57965819,
3.45878
],
[
2.45979739,
-0.17389782,
-0.1383512
],
[
2.45979739,
1.33321963,
-0.1383512
],
[
2.45979739,
-0.17389782,
3.45878
],
[
3.765,
0.57965819,
3.45878
],
[
5.07020261,
-0.17389782,
-0.1383512
],
[
5.07020261,
1.33321963,
-0.1383512
],
[
5.07020261,
-0.17389782,
3.45878
],
[
6.37539739,
0.57965819,
3.45878
],
[
7.6806,
2.84032805,
3.45878
],
[
1.15460261,
2.08677384,
-0.1383512
],
[
1.15460261,
3.59389129,
-0.1383512
],
[
1.15460261,
2.08677384,
3.45878
],
[
2.45979739,
2.84032805,
3.45878
],
[
3.765,
2.08677384,
-0.1383512
],
[
3.765,
3.59389129,
-0.1383512
],
[
3.765,
2.08677384,
3.45878
],
[
5.07019478,
2.84032805,
3.45878
],
[
6.37539739,
2.08677384,
-0.1383512
],
[
6.37539739,
3.59389129,
-0.1383512
],
[
6.37539739,
2.08677384,
3.45878
],
[
-0.1506,
4.3474455,
-0.1383512
],
[
-0.1506,
5.85456295,
-0.1383512
],
[
-0.1506,
4.3474455,
3.45878
],
[
1.15459478,
5.10099971,
3.45878
],
[
2.45979739,
4.3474455,
-0.1383512
],
[
2.45979739,
5.85456295,
-0.1383512
],
[
2.45979739,
4.3474455,
3.45878
],
[
3.765,
5.10099971,
3.45878
],
[
5.07020261,
4.3474455,
-0.1383512
],
[
5.07020261,
5.85456295,
-0.1383512
],
[
5.07020261,
4.3474455,
3.45878
],
[
6.37539739,
5.10099971,
3.45878
],
[
7.6806,
7.36167137,
3.45878
],
[
1.15460261,
6.60811716,
-0.1383512
],
[
1.15460261,
8.11523461,
-0.1383512
],
[
1.15460261,
6.60811716,
3.45878
],
[
2.45979739,
7.36167137,
3.45878
],
[
3.765,
6.60811716,
-0.1383512
],
[
3.765,
8.11523461,
-0.1383512
],
[
3.765,
6.60811716,
3.45878
],
[
5.07019478,
7.36167137,
3.45878
],
[
6.37539739,
6.60811716,
-0.1383512
],
[
6.37539739,
8.11523461,
-0.1383512
],
[
6.37539739,
6.60811716,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8828395535529775600265841658802077790518555418765046704214787864888862910213702280345639843846051817531177229899808421624900138267431909796254856690894130 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.2173921,
-0.71317806,
0.02374531
],
[
-0.07443784,
0.73156509,
0.00263723
],
[
0.2508002,
0.11098459,
-0.01544381
],
[
-0.20756216,
-0.47053227,
-0.01138203
],
[
0.42437363,
-0.53314836,
0.02746098
],
[
0.04225371,
0.45184387,
-0.0020422
],
[
-0.05449202,
0.21747387,
-0.01361092
],
[
0.05897088,
-0.27442414,
-0.02707116
],
[
-0.03758406,
-0.46727585,
-0.00101519
],
[
-0.25302343,
0.42966042,
-0.00390904
],
[
-0.09738704,
0.46889583,
0.04013437
],
[
-0.29507452,
-0.0652816,
-0.01292539
],
[
0.05839386,
-0.21220404,
-0.01874909
],
[
0.00757585,
-0.47542924,
-0.01624403
],
[
-0.27095944,
0.44374962,
0.00029057
],
[
-0.11279845,
0.46192117,
0.01664825
],
[
-0.30211038,
-0.10013484,
-0.04115727
],
[
0.2665099,
-0.68001115,
-0.01920834
],
[
-0.07922835,
0.73344221,
0.00685226
],
[
0.30451206,
0.21100526,
0.01554307
],
[
-0.27628172,
-0.4847953,
0.01222905
],
[
0.36164388,
-0.54314956,
0.03244795
],
[
0.04647081,
0.44571109,
0.03077037
],
[
-0.01110072,
0.091497,
-0.01543404
],
[
0.26482203,
-0.71848182,
0.01724225
],
[
-0.10996272,
0.74137446,
0.00690009
],
[
0.33600859,
0.13423157,
0.02610174
],
[
-0.26839576,
-0.49798708,
0.00545342
],
[
0.4090625,
-0.56471072,
0.01104415
],
[
0.03348011,
0.46116313,
-0.01607123
],
[
-0.03901324,
0.15370476,
-0.01928857
],
[
0.07180833,
-0.28957584,
-0.00864555
],
[
-0.02672042,
-0.49757565,
-0.0080711
],
[
-0.28595017,
0.45670535,
-0.00110982
],
[
-0.1252579,
0.46455994,
-0.0072174
],
[
-0.30086016,
-0.086833,
-0.0161746
],
[
0.05480522,
-0.20443688,
-0.00136233
],
[
0.02423542,
-0.48039152,
0.01290944
],
[
-0.27543367,
0.41590139,
0.03264492
],
[
-0.04168955,
0.4503612,
-0.00592758
],
[
-0.3111257,
-0.18031975,
0.0191348
],
[
0.28176085,
-0.75923898,
0.02922753
],
[
-0.06861208,
0.79417141,
0.00216512
],
[
0.26189784,
0.19642389,
-0.02332617
],
[
-0.25885588,
-0.50154795,
-0.00761185
],
[
0.38998428,
-0.55595306,
-0.02400759
],
[
0.07616067,
0.45876093,
-0.02354011
],
[
-0.04621727,
0.13257404,
-0.01943462
]
]
| null | [
[
-0.15906393170547428,
0.004451172872278385,
0.0000125701547191581
],
[
0.004451172872278385,
-0.14783676005553328,
-0.000004670965104448636
],
[
0.0000125701547191581,
-0.000004670965104448636,
-0.005762127760181887
]
]
| true | null | null | -460.457126 | null | 0.478255 | 0.810362 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:36:31 | 12634832687207000112635668031374145050716484915832190687516129286424996487001119199935332454547144775985482852446092379845987606093171895177409232788170919 | PO_1263483268720700011263566 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_24"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 9316188958874096768060944569840251329929477682323033343873957735304036161214497135969982878363363909294254198484905227026582750148825891257306221500489055 | CO_9316188958874096768060944 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
8.6595,
0,
0
],
[
0,
9.99912465,
0
],
[
0,
0,
7.955194
]
]
| [
[
-0.56475,
-0.65211683,
-0.518817
],
[
-0.56475,
1.01439728,
-0.518817
],
[
-0.56475,
-0.65211683,
3.45878
],
[
0.87849423,
0.18114223,
3.45878
],
[
2.32174711,
-0.65211683,
-0.518817
],
[
2.32174711,
1.01439728,
-0.518817
],
[
2.32174711,
-0.65211683,
3.45878
],
[
3.765,
0.18114223,
3.45878
],
[
5.20825289,
-0.65211683,
-0.518817
],
[
5.20825289,
1.01439728,
-0.518817
],
[
5.20825289,
-0.65211683,
3.45878
],
[
6.65149711,
0.18114223,
3.45878
],
[
8.09475,
2.68092139,
3.45878
],
[
0.87850289,
1.84766434,
-0.518817
],
[
0.87850289,
3.51417845,
-0.518817
],
[
0.87850289,
1.84766434,
3.45878
],
[
2.32174711,
2.68092139,
3.45878
],
[
3.765,
1.84766434,
-0.518817
],
[
3.765,
3.51417845,
-0.518817
],
[
3.765,
1.84766434,
3.45878
],
[
5.20824423,
2.68092139,
3.45878
],
[
6.65149711,
1.84766434,
-0.518817
],
[
6.65149711,
3.51417845,
-0.518817
],
[
6.65149711,
1.84766434,
3.45878
],
[
-0.56475,
4.3474455,
-0.518817
],
[
-0.56475,
6.01396961,
-0.518817
],
[
-0.56475,
4.3474455,
3.45878
],
[
0.87849423,
5.18070255,
3.45878
],
[
2.32174711,
4.3474455,
-0.518817
],
[
2.32174711,
6.01396961,
-0.518817
],
[
2.32174711,
4.3474455,
3.45878
],
[
3.765,
5.18070255,
3.45878
],
[
5.20825289,
4.3474455,
-0.518817
],
[
5.20825289,
6.01396961,
-0.518817
],
[
5.20825289,
4.3474455,
3.45878
],
[
6.65149711,
5.18070255,
3.45878
],
[
8.09475,
7.68048372,
3.45878
],
[
0.87850289,
6.84722666,
-0.518817
],
[
0.87850289,
8.51374077,
-0.518817
],
[
0.87850289,
6.84722666,
3.45878
],
[
2.32174711,
7.68048372,
3.45878
],
[
3.765,
6.84722666,
-0.518817
],
[
3.765,
8.51374077,
-0.518817
],
[
3.765,
6.84722666,
3.45878
],
[
5.20824423,
7.68048372,
3.45878
],
[
6.65149711,
6.84722666,
-0.518817
],
[
6.65149711,
8.51374077,
-0.518817
],
[
6.65149711,
6.84722666,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13253822662069026123765611020754791982818936380484397986057896550598289750064622352874898765891969444530596874908256926437907238416742762434446721153124298 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.24111581,
-0.66575841,
0.00000771
],
[
-0.23068828,
0.79498757,
0.00091027
],
[
0.26655104,
-0.13564429,
-0.0166606
],
[
-0.03067574,
-0.30925372,
0.00421401
],
[
0.53126919,
-0.49051974,
0.02028267
],
[
0.01554204,
0.48146585,
-0.01871
],
[
-0.24152054,
-0.03306508,
-0.01232111
],
[
0.18190938,
0.10525552,
-0.00735317
],
[
0.02838977,
-0.37506863,
-0.00140347
],
[
-0.35317576,
0.37782466,
0.00057805
],
[
-0.01121901,
0.23309562,
0.01639934
],
[
-0.27519093,
0.09085158,
0.00474886
],
[
0.20765164,
0.1160271,
-0.0068466
],
[
0.01635512,
-0.39583524,
-0.01734562
],
[
-0.35219862,
0.40484078,
-0.01664517
],
[
-0.03584065,
0.26150184,
0.01118404
],
[
-0.24051667,
0.05867723,
-0.02230533
],
[
0.22626187,
-0.61979674,
-0.01411389
],
[
-0.22999863,
0.75668301,
0.02009701
],
[
0.24837177,
-0.11768,
0.00735162
],
[
-0.02382348,
-0.28810243,
0.00682757
],
[
0.54107084,
-0.50906054,
-0.00819607
],
[
0.01075513,
0.51424654,
0.00096993
],
[
-0.26579968,
-0.0608408,
-0.03823668
],
[
0.22438012,
-0.67958018,
0.00803459
],
[
-0.24278156,
0.79950192,
0.00640792
],
[
0.27663812,
-0.13457305,
-0.0022654
],
[
-0.03391004,
-0.32588757,
0.00408904
],
[
0.52950058,
-0.50041859,
-0.00556399
],
[
-0.02636351,
0.46514879,
-0.01837366
],
[
-0.24573764,
-0.0376684,
-0.01295881
],
[
0.19450615,
0.06614097,
-0.00518959
],
[
0.02037575,
-0.42142012,
0.00083416
],
[
-0.38276997,
0.40210636,
-0.00083108
],
[
-0.03068397,
0.20815049,
-0.01406554
],
[
-0.2537496,
0.08871475,
0.00422583
],
[
0.19879318,
0.09090764,
-0.01575289
],
[
0.02910256,
-0.40997792,
0.02035415
],
[
-0.36156828,
0.41328731,
-0.01279887
],
[
-0.02666436,
0.23133113,
-0.01348235
],
[
-0.25279561,
0.05634394,
0.01792881
],
[
0.26801005,
-0.67713118,
-0.00938149
],
[
-0.21740238,
0.79635761,
-0.02286126
],
[
0.27231097,
-0.10254475,
-0.01412983
],
[
-0.04926231,
-0.30603022,
-0.00410446
],
[
0.56346719,
-0.48078443,
-0.03941952
],
[
0.00469846,
0.46607758,
-0.00401961
],
[
-0.23358316,
-0.07333574,
-0.00027771
]
]
| null | [
[
-0.34160301729456777,
0.004013045443155042,
0.000028711593593125367
],
[
0.004013045443155042,
-0.3351297190491353,
-0.000028762708976571068
],
[
0.000028711593593125367,
-0.000028762708976571068,
-0.006607669820333702
]
]
| true | null | null | -408.287717 | null | 0.438099 | 0.835576 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:32:37 | 11620442799433946158853306977487567923361751214584614302857991807036588713462167922474761944830916795057036763424175788373875969877018970800841672610861537 | PO_1162044279943394615885330 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_35"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 3879359634375328870447667815254614066287267535869084655846930663314137928199016891721456188222304033166483031473129057080893431857902402493911476240957736 | CO_3879359634375328870447667 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
8.1324,
0,
0
],
[
0,
9.39048228,
0
],
[
0,
0,
7.4709648
]
]
| [
[
-0.3012,
-0.34779564,
-0.2767024
],
[
-0.3012,
1.21728787,
-0.2767024
],
[
-0.3012,
-0.34779564,
3.45878
],
[
1.05419458,
0.4347433,
3.45878
],
[
2.40959729,
-0.34779564,
-0.2767024
],
[
2.40959729,
1.21728787,
-0.2767024
],
[
2.40959729,
-0.34779564,
3.45878
],
[
3.765,
0.4347433,
3.45878
],
[
5.12040271,
-0.34779564,
-0.2767024
],
[
5.12040271,
1.21728787,
-0.2767024
],
[
5.12040271,
-0.34779564,
3.45878
],
[
6.47579729,
0.4347433,
3.45878
],
[
7.8312,
2.78236199,
3.45878
],
[
1.05420271,
1.99982493,
-0.2767024
],
[
1.05420271,
3.56490844,
-0.2767024
],
[
1.05420271,
1.99982493,
3.45878
],
[
2.40959729,
2.78236199,
3.45878
],
[
3.765,
1.99982493,
-0.2767024
],
[
3.765,
3.56490844,
-0.2767024
],
[
3.765,
1.99982493,
3.45878
],
[
5.12039458,
2.78236199,
3.45878
],
[
6.47579729,
1.99982493,
-0.2767024
],
[
6.47579729,
3.56490844,
-0.2767024
],
[
6.47579729,
1.99982493,
3.45878
],
[
-0.3012,
4.3474455,
-0.2767024
],
[
-0.3012,
5.91252901,
-0.2767024
],
[
-0.3012,
4.3474455,
3.45878
],
[
1.05419458,
5.12998256,
3.45878
],
[
2.40959729,
4.3474455,
-0.2767024
],
[
2.40959729,
5.91252901,
-0.2767024
],
[
2.40959729,
4.3474455,
3.45878
],
[
3.765,
5.12998256,
3.45878
],
[
5.12040271,
4.3474455,
-0.2767024
],
[
5.12040271,
5.91252901,
-0.2767024
],
[
5.12040271,
4.3474455,
3.45878
],
[
6.47579729,
5.12998256,
3.45878
],
[
7.8312,
7.47760313,
3.45878
],
[
1.05420271,
6.69506607,
-0.2767024
],
[
1.05420271,
8.26014958,
-0.2767024
],
[
1.05420271,
6.69506607,
3.45878
],
[
2.40959729,
7.47760313,
3.45878
],
[
3.765,
6.69506607,
-0.2767024
],
[
3.765,
8.26014958,
-0.2767024
],
[
3.765,
6.69506607,
3.45878
],
[
5.12039458,
7.47760313,
3.45878
],
[
6.47579729,
6.69506607,
-0.2767024
],
[
6.47579729,
8.26014958,
-0.2767024
],
[
6.47579729,
6.69506607,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8739377089932515646762908259638769301024209622256575432099360231399470027314324228534865249774426355756452328447255151260224732904341965435863151246018174 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.23940788,
-0.61033605,
0.02308858
],
[
-0.07184844,
0.65507065,
-0.01089244
],
[
0.19495974,
0.0798892,
-0.00654935
],
[
-0.112242,
-0.37123159,
-0.01308224
],
[
0.36027333,
-0.49285045,
0.02717864
],
[
0.02911336,
0.44398876,
-0.01472536
],
[
-0.08128752,
0.18414084,
-0.01466005
],
[
0.06277449,
-0.18884084,
-0.00891143
],
[
0.01287756,
-0.40376491,
0.00473857
],
[
-0.1931793,
0.39525153,
-0.00487125
],
[
-0.06737832,
0.36784043,
0.02795057
],
[
-0.21881819,
-0.06940664,
0.00875509
],
[
0.07985166,
-0.145826,
-0.00636421
],
[
0.0258266,
-0.41998323,
-0.02875234
],
[
-0.24578135,
0.42756885,
-0.00560925
],
[
-0.09559684,
0.34977534,
0.01756264
],
[
-0.21166919,
-0.07641627,
-0.02878319
],
[
0.23422498,
-0.56280172,
-0.01903811
],
[
-0.08390521,
0.63151562,
0.00498285
],
[
0.23268471,
0.1503568,
0.00550896
],
[
-0.16077918,
-0.39512039,
0.01473308
],
[
0.3224923,
-0.49665149,
0.00828093
],
[
0.00788288,
0.43675748,
0.0144168
],
[
-0.08012268,
0.10420022,
-0.03338856
],
[
0.26546745,
-0.60911052,
0.01879897
],
[
-0.09578198,
0.64841742,
-0.00303785
],
[
0.26938369,
0.10632573,
0.01814429
],
[
-0.17108432,
-0.39352458,
0.00323225
],
[
0.36566709,
-0.49560494,
0.00391058
],
[
-0.00066033,
0.42639938,
-0.03209567
],
[
-0.06088194,
0.14232067,
-0.01268985
],
[
0.07307911,
-0.19822696,
-0.00157164
],
[
0.01814429,
-0.4349683,
-0.01434068
],
[
-0.24426885,
0.42102207,
-0.00175729
],
[
-0.08628272,
0.35639,
-0.00676586
],
[
-0.22777128,
-0.07983828,
-0.01544124
],
[
0.08292499,
-0.13485847,
-0.00929817
],
[
0.03982014,
-0.42728034,
0.01346281
],
[
-0.23760071,
0.42107196,
0.00652055
],
[
-0.05159251,
0.3509983,
-0.00748122
],
[
-0.21973464,
-0.1232697,
0.02664585
],
[
0.27414386,
-0.63057346,
0.02694361
],
[
-0.06568737,
0.68635581,
-0.02012324
],
[
0.21411768,
0.14781934,
-0.00727603
],
[
-0.14741049,
-0.40924507,
-0.00608907
],
[
0.35123898,
-0.47615437,
-0.02890096
],
[
0.02504284,
0.42260657,
-0.02648899
],
[
-0.10149922,
0.13523544,
-0.00225872
]
]
| null | [
[
-0.24251360675427747,
0.004114312716744791,
0.000036740322053231716
],
[
0.004114312716744791,
-0.23301711905345998,
-0.000024165025280208526
],
[
0.000036740322053231716,
-0.000024165025280208526,
-0.006296444033817485
]
]
| true | null | null | -445.367778 | null | 0.406793 | 0.689786 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:39:41 | 2647809291320201686727552062619047987596971746186004120123728958932545864237364956895028984497821852464588039006015475840178777210912995643259099898830331 | PO_2647809291320201686727552 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_28"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 12324064884906604938266282219654963489666389146485879733809237040952147315606728223859796834068376271112134093685718578477638515363599038737673302376335283 | CO_1232406488490660493826628 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
7.1535,
0,
0
],
[
0,
8.26014645,
0
],
[
0,
0,
6.571682
]
]
| [
[
0.18825,
0.21737228,
0.172939
],
[
0.18825,
1.59405784,
0.172939
],
[
0.18825,
0.21737228,
3.45878
],
[
1.38049523,
0.90571671,
3.45878
],
[
2.57274762,
0.21737228,
0.172939
],
[
2.57274762,
1.59405784,
0.172939
],
[
2.57274762,
0.21737228,
3.45878
],
[
3.765,
0.90571671,
3.45878
],
[
4.95725238,
0.21737228,
0.172939
],
[
4.95725238,
1.59405784,
0.172939
],
[
4.95725238,
0.21737228,
3.45878
],
[
6.14949762,
0.90571671,
3.45878
],
[
7.34175,
2.97075167,
3.45878
],
[
1.38050238,
2.28240889,
0.172939
],
[
1.38050238,
3.65909446,
0.172939
],
[
1.38050238,
2.28240889,
3.45878
],
[
2.57274762,
2.97075167,
3.45878
],
[
3.765,
2.28240889,
0.172939
],
[
3.765,
3.65909446,
0.172939
],
[
3.765,
2.28240889,
3.45878
],
[
4.95724523,
2.97075167,
3.45878
],
[
6.14949762,
2.28240889,
0.172939
],
[
6.14949762,
3.65909446,
0.172939
],
[
6.14949762,
2.28240889,
3.45878
],
[
0.18825,
4.3474455,
0.172939
],
[
0.18825,
5.72413933,
0.172939
],
[
0.18825,
4.3474455,
3.45878
],
[
1.38049523,
5.03578828,
3.45878
],
[
2.57274762,
4.3474455,
0.172939
],
[
2.57274762,
5.72413933,
0.172939
],
[
2.57274762,
4.3474455,
3.45878
],
[
3.765,
5.03578828,
3.45878
],
[
4.95725238,
4.3474455,
0.172939
],
[
4.95725238,
5.72413933,
0.172939
],
[
4.95725238,
4.3474455,
3.45878
],
[
6.14949762,
5.03578828,
3.45878
],
[
7.34175,
7.1008249,
3.45878
],
[
1.38050238,
6.41248211,
0.172939
],
[
1.38050238,
7.78916768,
0.172939
],
[
1.38050238,
6.41248211,
3.45878
],
[
2.57274762,
7.1008249,
3.45878
],
[
3.765,
6.41248211,
0.172939
],
[
3.765,
7.78916768,
0.172939
],
[
3.765,
6.41248211,
3.45878
],
[
4.95724523,
7.1008249,
3.45878
],
[
6.14949762,
6.41248211,
0.172939
],
[
6.14949762,
7.78916768,
0.172939
],
[
6.14949762,
6.41248211,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6329888086916469970799194991322113356663119001881147540101790135147015636963743320448732509566552671913344794855952312581851721544919865204805592475019230 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.10378674,
-0.88984333,
0.02429559
],
[
0.08989451,
0.84106136,
-0.00608033
],
[
0.17507615,
0.51019916,
-0.01920371
],
[
-0.24672917,
-0.72502911,
0.01788304
],
[
0.21050692,
-0.72794456,
-0.01449908
],
[
0.18067974,
0.69387921,
0.02080209
],
[
-0.06788386,
0.5450565,
-0.00998268
],
[
-0.14505972,
-0.53746934,
-0.00874686
],
[
-0.02496004,
-0.6442353,
-0.01162169
],
[
-0.02787806,
0.67173999,
-0.00061199
],
[
0.03043043,
0.61353847,
0.06271484
],
[
-0.30430944,
-0.41813542,
0.00098022
],
[
-0.0524889,
-0.53646392,
-0.01152552
],
[
0.02285046,
-0.67117428,
0.01351938
],
[
-0.0256862,
0.71887936,
0.00558302
],
[
0.01074793,
0.72862033,
0.0188
],
[
-0.29943458,
-0.534612,
-0.03463826
],
[
0.129223,
-0.89311569,
-0.01502056
],
[
0.01710185,
0.9323511,
-0.01496862
],
[
0.12915974,
0.58185011,
-0.00973942
],
[
-0.25796874,
-0.65345376,
0.03147236
],
[
0.15514217,
-0.71079849,
0.01305498
],
[
0.15222106,
0.71632648,
0.02936536
],
[
-0.0571025,
0.42030105,
-0.0002772
],
[
0.15239026,
-0.91988805,
-0.00900863
],
[
0.03884507,
0.8552745,
0.00806339
],
[
0.24294716,
0.54030816,
-0.01473513
],
[
-0.29877939,
-0.70373691,
0.00818219
],
[
0.22237598,
-0.83348705,
0.01847035
],
[
0.16926325,
0.78133191,
-0.0091588
],
[
-0.0653716,
0.48672127,
0.02173396
],
[
-0.10343343,
-0.5298904,
0.00777436
],
[
0.01956422,
-0.70837469,
0.01290893
],
[
-0.02704801,
0.71061283,
0.01044502
],
[
0.0093028,
0.62289218,
0.00501988
],
[
-0.32020839,
-0.3962698,
0.00249117
],
[
-0.10054523,
-0.50885689,
-0.00886361
],
[
0.0828823,
-0.64775194,
0.01007371
],
[
-0.03054563,
0.67326791,
0.0248001
],
[
0.10699121,
0.71699915,
0.04556413
],
[
-0.32266818,
-0.58987236,
0.0362999
],
[
0.11083185,
-0.95586087,
0.01735076
],
[
0.05557252,
0.95568653,
0.004772
],
[
0.09053735,
0.58745627,
-0.05612332
],
[
-0.25956198,
-0.64829502,
0.00262385
],
[
0.15590433,
-0.71952684,
-0.00973737
],
[
0.21583126,
0.7134892,
-0.01003102
],
[
-0.04351627,
0.45876401,
0.02123254
]
]
| null | [
[
0.12849358598028268,
0.00521377054760344,
0.000010495895197077887
],
[
0.00521377054760344,
0.14570498170601393,
-0.000018482276080334294
],
[
0.000010495895197077887,
-0.000018482276080334294,
-0.001137697241002703
]
]
| true | null | null | -464.463165 | null | 0.69103 | 0.962421 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:27:08 | 283519332818845758577223213958312052172448499406768507553585809671021850937582672330590830361072045866738909774150992144209184493144203278304767089781448 | PO_2835193328188457585772232 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_15"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 4919852680312758205181782110855563216940941865754198636542215732520350395215879114344201804752315564215962580376785131365774337965575083643116348355058667 | CO_4919852680312758205181782 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
6.4005,
0,
0
],
[
0,
7.39065735,
0
],
[
0,
0,
5.879926
]
]
| [
[
0.56475,
0.65211683,
0.518817
],
[
0.56475,
1.88388812,
0.518817
],
[
0.56475,
0.65211683,
3.45878
],
[
1.63149573,
1.26800395,
3.45878
],
[
2.69824787,
0.65211683,
0.518817
],
[
2.69824787,
1.88388812,
0.518817
],
[
2.69824787,
0.65211683,
3.45878
],
[
3.765,
1.26800395,
3.45878
],
[
4.83175213,
0.65211683,
0.518817
],
[
4.83175213,
1.88388812,
0.518817
],
[
4.83175213,
0.65211683,
3.45878
],
[
5.89849787,
1.26800395,
3.45878
],
[
6.96525,
3.11566681,
3.45878
],
[
1.63150213,
2.49978116,
0.518817
],
[
1.63150213,
3.73155246,
0.518817
],
[
1.63150213,
2.49978116,
3.45878
],
[
2.69824787,
3.11566681,
3.45878
],
[
3.765,
2.49978116,
0.518817
],
[
3.765,
3.73155246,
0.518817
],
[
3.765,
2.49978116,
3.45878
],
[
4.83174573,
3.11566681,
3.45878
],
[
5.89849787,
2.49978116,
0.518817
],
[
5.89849787,
3.73155246,
0.518817
],
[
5.89849787,
2.49978116,
3.45878
],
[
0.56475,
4.3474455,
0.518817
],
[
0.56475,
5.57922419,
0.518817
],
[
0.56475,
4.3474455,
3.45878
],
[
1.63149573,
4.96333115,
3.45878
],
[
2.69824787,
4.3474455,
0.518817
],
[
2.69824787,
5.57922419,
0.518817
],
[
2.69824787,
4.3474455,
3.45878
],
[
3.765,
4.96333115,
3.45878
],
[
4.83175213,
4.3474455,
0.518817
],
[
4.83175213,
5.57922419,
0.518817
],
[
4.83175213,
4.3474455,
3.45878
],
[
5.89849787,
4.96333115,
3.45878
],
[
6.96525,
6.81099549,
3.45878
],
[
1.63150213,
6.19510984,
0.518817
],
[
1.63150213,
7.42688114,
0.518817
],
[
1.63150213,
6.19510984,
3.45878
],
[
2.69824787,
6.81099549,
3.45878
],
[
3.765,
6.19510984,
0.518817
],
[
3.765,
7.42688114,
0.518817
],
[
3.765,
6.19510984,
3.45878
],
[
4.83174573,
6.81099549,
3.45878
],
[
5.89849787,
6.19510984,
0.518817
],
[
5.89849787,
7.42688114,
0.518817
],
[
5.89849787,
6.19510984,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9167921569667137174418925448848576883439494380750770549403277022092792701283088842780450430999371880357375592927007284055698142154126784844780337980535525 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.03120853,
-1.01142671,
0.00404429
],
[
0.0290897,
1.14529262,
0.00956508
],
[
0.08740951,
0.872652,
0.06233633
],
[
0.26284977,
-0.56260732,
-0.02646225
],
[
-0.18033363,
-0.76954926,
-0.05205588
],
[
-0.35426397,
0.38126416,
0.05482939
],
[
0.11350147,
1.00895714,
0.03236206
],
[
-0.14825339,
-1.21894618,
-0.01199403
],
[
-0.01968147,
-0.95336765,
0.00532279
],
[
0.30105662,
0.79370548,
-0.0172263
],
[
-0.06701781,
0.97479201,
-0.01800441
],
[
-0.37915098,
-0.64815308,
0.00869029
],
[
-0.16796881,
-1.23363195,
0.02353806
],
[
0.01504833,
-0.81529441,
0.0316071
],
[
0.34351913,
0.59263558,
0.02733241
],
[
-0.12018659,
0.82577851,
-0.06199176
],
[
-0.35889814,
-0.47517416,
0.03565551
],
[
0.13472476,
-1.05068372,
-0.02962455
],
[
0.01833046,
1.19828963,
-0.04256897
],
[
0.15700797,
0.86928964,
0.03654933
],
[
0.2368154,
-0.69539787,
0.0140856
],
[
-0.20079321,
-0.9124454,
0.0278976
],
[
-0.35645994,
0.55589752,
0.00402578
],
[
0.12601029,
1.11810421,
-0.04331879
],
[
0.04893575,
-0.99509011,
0.0142872
],
[
0.08802921,
1.13511246,
-0.02092295
],
[
0.07838699,
0.88578001,
0.14630839
],
[
0.22705901,
-0.56454255,
-0.03950078
],
[
-0.16620535,
-0.84855595,
0.04973905
],
[
-0.35499836,
0.4101934,
0.01489919
],
[
0.15326865,
0.98829288,
0.0160558
],
[
-0.17385165,
-1.22448754,
-0.01254585
],
[
0.01387577,
-0.98385619,
-0.00550588
],
[
0.34568013,
0.81898437,
0.07518406
],
[
-0.08372367,
0.93979581,
-0.04119893
],
[
-0.35361701,
-0.64078808,
0.00898446
],
[
-0.14052789,
-1.23245322,
0.00675146
],
[
-0.03129288,
-0.84464331,
-0.00774402
],
[
0.34634252,
0.61252431,
0.04584236
],
[
-0.11858667,
0.85168226,
-0.11408004
],
[
-0.36842877,
-0.49501711,
0.05684742
],
[
0.13839054,
-1.04688165,
0.00753162
],
[
0.05848334,
1.18919409,
-0.03212498
],
[
0.16623569,
0.8524511,
0.03897467
],
[
0.27430432,
-0.72623304,
0.03326462
],
[
-0.26002689,
-0.86312857,
0.01400846
],
[
-0.32280241,
0.51699845,
-0.00878441
],
[
0.08280876,
1.12885625,
0.01401926
]
]
| null | [
[
0.641821264832406,
-0.0010824742600332275,
0.00003205654943261412
],
[
-0.0010824742600332275,
0.668321876135656,
0.000006526690134959128
],
[
0.00003205654943261412,
0.000006526690134959128,
0.014275691528986492
]
]
| true | null | null | -379.916405 | null | 0.899718 | 1.245237 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:33:16 | 4362528900221022455066632006746287137808410231711158512199336152858309619195992766267011171682318138677772019231406317642435436285458323725012734007332080 | PO_4362528900221022455066632 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_5"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 9322180507810034208938682337424944948720261037062516498064428875764891522547078905451869753826774439367345069805424079827748353314960789404030030220739559 | CO_9322180507810034208938682 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
8.283,
0,
0
],
[
0,
9.5643801,
0
],
[
0,
0,
7.609316
]
]
| [
[
-0.3765,
-0.43474455,
-0.345878
],
[
-0.3765,
1.15932199,
-0.345878
],
[
-0.3765,
-0.43474455,
3.45878
],
[
1.00399448,
0.36228585,
3.45878
],
[
2.38449724,
-0.43474455,
-0.345878
],
[
2.38449724,
1.15932199,
-0.345878
],
[
2.38449724,
-0.43474455,
3.45878
],
[
3.765,
0.36228585,
3.45878
],
[
5.14550276,
-0.43474455,
-0.345878
],
[
5.14550276,
1.15932199,
-0.345878
],
[
5.14550276,
-0.43474455,
3.45878
],
[
6.52599724,
0.36228585,
3.45878
],
[
7.9065,
2.75337896,
3.45878
],
[
1.00400276,
1.95635048,
-0.345878
],
[
1.00400276,
3.55041701,
-0.345878
],
[
1.00400276,
1.95635048,
3.45878
],
[
2.38449724,
2.75337896,
3.45878
],
[
3.765,
1.95635048,
-0.345878
],
[
3.765,
3.55041701,
-0.345878
],
[
3.765,
1.95635048,
3.45878
],
[
5.14549448,
2.75337896,
3.45878
],
[
6.52599724,
1.95635048,
-0.345878
],
[
6.52599724,
3.55041701,
-0.345878
],
[
6.52599724,
1.95635048,
3.45878
],
[
-0.3765,
4.3474455,
-0.345878
],
[
-0.3765,
5.94151204,
-0.345878
],
[
-0.3765,
4.3474455,
3.45878
],
[
1.00399448,
5.14447399,
3.45878
],
[
2.38449724,
4.3474455,
-0.345878
],
[
2.38449724,
5.94151204,
-0.345878
],
[
2.38449724,
4.3474455,
3.45878
],
[
3.765,
5.14447399,
3.45878
],
[
5.14550276,
4.3474455,
-0.345878
],
[
5.14550276,
5.94151204,
-0.345878
],
[
5.14550276,
4.3474455,
3.45878
],
[
6.52599724,
5.14447399,
3.45878
],
[
7.9065,
7.53556901,
3.45878
],
[
1.00400276,
6.73854053,
-0.345878
],
[
1.00400276,
8.33260706,
-0.345878
],
[
1.00400276,
6.73854053,
3.45878
],
[
2.38449724,
7.53556901,
3.45878
],
[
3.765,
6.73854053,
-0.345878
],
[
3.765,
8.33260706,
-0.345878
],
[
3.765,
6.73854053,
3.45878
],
[
5.14549448,
7.53556901,
3.45878
],
[
6.52599724,
6.73854053,
-0.345878
],
[
6.52599724,
8.33260706,
-0.345878
],
[
6.52599724,
6.73854053,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6305042051414542928480392326356878640303154682813694701996066673738119552453047607845039220232907269783065638878774954394188343376138668905191970030167234 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.25865274,
-0.62707431,
0.00394915
],
[
-0.12985916,
0.69148729,
-0.01211025
],
[
0.23939708,
0.00587616,
-0.01099889
],
[
-0.10581968,
-0.35803467,
-0.0166354
],
[
0.43520024,
-0.46599478,
0.02309732
],
[
0.02107929,
0.42212932,
-0.02070026
],
[
-0.11887364,
0.09684499,
-0.02154162
],
[
0.09575472,
-0.09088449,
-0.01082301
],
[
0.01465028,
-0.38411738,
-0.00058885
],
[
-0.27637429,
0.38146164,
-0.01278807
],
[
-0.05970167,
0.34134939,
0.01218328
],
[
-0.25760463,
-0.00267014,
0.00633181
],
[
0.12654206,
-0.07172758,
-0.01034113
],
[
0.01041364,
-0.42752976,
-0.03518031
],
[
-0.32406908,
0.42584396,
-0.01239105
],
[
-0.08970679,
0.33392216,
0.00605461
],
[
-0.25746681,
-0.0125803,
-0.03491906
],
[
0.25518289,
-0.59047869,
-0.01884423
],
[
-0.13724884,
0.65672972,
-0.00350944
],
[
0.25043918,
0.02838051,
-0.00148061
],
[
-0.13152748,
-0.34283565,
0.00330013
],
[
0.40746515,
-0.48731218,
-0.00460229
],
[
0.00447629,
0.42747988,
-0.00153255
],
[
-0.11775817,
0.03350273,
-0.04575596
],
[
0.2756723,
-0.64009689,
0.00747917
],
[
-0.14420756,
0.68756231,
-0.00438012
],
[
0.30001006,
0.02082729,
0.00233689
],
[
-0.15413675,
-0.35309296,
-0.00197843
],
[
0.43257587,
-0.46123821,
-0.00458172
],
[
-0.01950096,
0.3978651,
-0.03534026
],
[
-0.09213368,
0.07315677,
-0.01927108
],
[
0.10816788,
-0.09510673,
-0.00472006
],
[
0.01727156,
-0.42855678,
-0.01703242
],
[
-0.34921015,
0.40660733,
-0.01190197
],
[
-0.08858926,
0.30934732,
-0.01925565
],
[
-0.25908216,
0.00248808,
-0.02007747
],
[
0.11781371,
-0.05376843,
-0.02285098
],
[
0.02810537,
-0.43699405,
0.01201048
],
[
-0.31906977,
0.41961243,
-0.01228922
],
[
-0.04726434,
0.3448038,
-0.01882623
],
[
-0.26412878,
-0.03025866,
0.02312612
],
[
0.30659027,
-0.63962221,
0.0152885
],
[
-0.12210434,
0.70104466,
-0.03298331
],
[
0.24908611,
0.0573293,
-0.01630883
],
[
-0.13677673,
-0.36041835,
-0.01517587
],
[
0.44981144,
-0.44387717,
-0.03980369
],
[
0.01124626,
0.40849577,
-0.02797886
],
[
-0.1169672,
0.08231248,
-0.00503428
]
]
| null | [
[
-0.2762357814679812,
0.00418121325438556,
0.00002034557191223621
],
[
0.00418121325438556,
-0.26794067952134654,
-0.000028745751835779045
],
[
0.00002034557191223621,
-0.000028745751835779045,
-0.006600522470456272
]
]
| true | null | null | -435.881426 | null | 0.407041 | 0.712363 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:33:06 | 4485647682549981067762684130162672246381048814004321343317093630042704464997050655948627966349078487137487368430378304658594481250540391860742736299499377 | PO_4485647682549981067762684 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_30"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 11983662691481647134475460068379044899441192257550789176947461271216776235068104494147326944349350207839683885109480674752387601733319442297039820197019374 | CO_1198366269148164713447546 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
6.8523,
0,
0
],
[
0,
7.91235081,
0
],
[
0,
0,
6.2949796
]
]
| [
[
0.33885,
0.39127009,
0.3112902
],
[
0.33885,
1.70999787,
0.3112902
],
[
0.33885,
0.39127009,
3.45878
],
[
1.48089543,
1.05063161,
3.45878
],
[
2.62294772,
0.39127009,
0.3112902
],
[
2.62294772,
1.70999787,
0.3112902
],
[
2.62294772,
0.39127009,
3.45878
],
[
3.765,
1.05063161,
3.45878
],
[
4.90705228,
0.39127009,
0.3112902
],
[
4.90705228,
1.70999787,
0.3112902
],
[
4.90705228,
0.39127009,
3.45878
],
[
6.04909772,
1.05063161,
3.45878
],
[
7.19115,
3.02871773,
3.45878
],
[
1.48090228,
2.3693578,
0.3112902
],
[
1.48090228,
3.68807766,
0.3112902
],
[
1.48090228,
2.3693578,
3.45878
],
[
2.62294772,
3.02871773,
3.45878
],
[
3.765,
2.3693578,
0.3112902
],
[
3.765,
3.68807766,
0.3112902
],
[
3.765,
2.3693578,
3.45878
],
[
4.90704543,
3.02871773,
3.45878
],
[
6.04909772,
2.3693578,
0.3112902
],
[
6.04909772,
3.68807766,
0.3112902
],
[
6.04909772,
2.3693578,
3.45878
],
[
0.33885,
4.3474455,
0.3112902
],
[
0.33885,
5.66617327,
0.3112902
],
[
0.33885,
4.3474455,
3.45878
],
[
1.48089543,
5.00680543,
3.45878
],
[
2.62294772,
4.3474455,
0.3112902
],
[
2.62294772,
5.66617327,
0.3112902
],
[
2.62294772,
4.3474455,
3.45878
],
[
3.765,
5.00680543,
3.45878
],
[
4.90705228,
4.3474455,
0.3112902
],
[
4.90705228,
5.66617327,
0.3112902
],
[
4.90705228,
4.3474455,
3.45878
],
[
6.04909772,
5.00680543,
3.45878
],
[
7.19115,
6.98489313,
3.45878
],
[
1.48090228,
6.3255332,
0.3112902
],
[
1.48090228,
7.64425306,
0.3112902
],
[
1.48090228,
6.3255332,
3.45878
],
[
2.62294772,
6.98489313,
3.45878
],
[
3.765,
6.3255332,
0.3112902
],
[
3.765,
7.64425306,
0.3112902
],
[
3.765,
6.3255332,
3.45878
],
[
4.90704543,
6.98489313,
3.45878
],
[
6.04909772,
6.3255332,
0.3112902
],
[
6.04909772,
7.64425306,
0.3112902
],
[
6.04909772,
6.3255332,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6193166350365665854068967624120012429035432400544031230585797795177776772205777011367222188278771565432243132884203073146044251057072050001244683771331822 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.1287658,
-0.8313749,
0.0036087
],
[
-0.13901796,
0.95581664,
0.00130061
],
[
0.0785783,
0.90363991,
0.00533719
],
[
0.29291146,
-0.74016744,
-0.00443309
],
[
-0.07563765,
-0.90264786,
0.0011021
],
[
-0.08348555,
0.48144734,
0.00364418
],
[
-0.13425625,
0.80300056,
0.00689957
],
[
-0.13478699,
-0.94987517,
-0.00040422
],
[
-0.05770627,
-0.64982654,
0.00098485
],
[
0.28698799,
0.72774039,
0.00251226
],
[
0.05328089,
0.64626001,
-0.00085988
],
[
-0.08679494,
-0.45932972,
0.00105993
],
[
-0.1386122,
-0.9628129,
0.00439863
],
[
-0.04628104,
-0.65046373,
-0.00173415
],
[
0.28499824,
0.74374631,
0.00189769
],
[
0.05372626,
0.66475145,
-0.0044408
],
[
-0.08847818,
-0.48512443,
0.00761956
],
[
0.12492928,
-0.83269043,
0.00231426
],
[
-0.13663325,
0.97798003,
-0.00249117
],
[
0.0695275,
0.90604365,
0.000144
],
[
0.29126114,
-0.72333868,
-0.00095553
],
[
-0.07769888,
-0.88545962,
0.00099616
],
[
-0.08425029,
0.47423251,
0.00157627
],
[
-0.12237074,
0.79386593,
0.00151044
],
[
0.13171211,
-0.83208512,
0.00245414
],
[
-0.13456688,
0.95492488,
0.00006686
],
[
0.07513828,
0.90030789,
0.00598056
],
[
0.29114131,
-0.73788404,
-0.00616467
],
[
-0.07523497,
-0.90897659,
0.00287431
],
[
-0.08303607,
0.48341188,
0.00255185
],
[
-0.13096795,
0.80008717,
0.00614101
],
[
-0.13503436,
-0.94980369,
0.0008429
],
[
-0.05291987,
-0.65327376,
0.00030702
],
[
0.28549144,
0.72877718,
0.00530942
],
[
0.04939963,
0.6392113,
-0.00059862
],
[
-0.08103553,
-0.46312407,
0.00265574
],
[
-0.13402328,
-0.96365169,
0.00255443
],
[
-0.04787942,
-0.64855936,
-0.00016714
],
[
0.28659251,
0.74434956,
0.00245054
],
[
0.05288644,
0.67053966,
-0.00458943
],
[
-0.08464371,
-0.48810674,
0.006699
],
[
0.12727234,
-0.82813854,
0.0008393
],
[
-0.13357226,
0.97496481,
-0.00133404
],
[
0.06251684,
0.90494669,
-0.00053948
],
[
0.29787169,
-0.72645881,
0.00122141
],
[
-0.07974417,
-0.8760087,
0.00049319
],
[
-0.0787115,
0.4711746,
0.00056879
],
[
-0.12627823,
0.79818228,
0.00124918
]
]
| null | [
[
0.29948993497729975,
-0.000013510821958445593,
0.0000012020530230667535
],
[
-0.000013510821958445593,
0.32316295057966243,
-7.331622211187492e-8
],
[
0.0000012020530230667535,
-7.331622211187492e-8,
0.0036995635245246497
]
]
| true | null | null | -445.218499 | null | 0.770757 | 0.987482 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:23:50 | 9162529492863403049616229152917997304496981327971863904540648731331409433960718717802770505262478953242148026303651662045091276019148422909225388095051951 | PO_9162529492863403049616229 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_11"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 4994707836468759186575776128909750103667357037430415531191173762957683954453807210504928779640632484724506843545079276509236322381654549320047421817130765 | CO_4994707836468759186575776 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
8.7348,
0,
0
],
[
0,
10.08607356,
0
],
[
0,
0,
8.0243696
]
]
| [
[
-0.6024,
-0.69559128,
-0.5534048
],
[
-0.6024,
0.98541426,
-0.5534048
],
[
-0.6024,
-0.69559128,
3.45878
],
[
0.85339418,
0.14491351,
3.45878
],
[
2.30919709,
-0.69559128,
-0.5534048
],
[
2.30919709,
0.98541426,
-0.5534048
],
[
2.30919709,
-0.69559128,
3.45878
],
[
3.765,
0.14491351,
3.45878
],
[
5.22080291,
-0.69559128,
-0.5534048
],
[
5.22080291,
0.98541426,
-0.5534048
],
[
5.22080291,
-0.69559128,
3.45878
],
[
6.67659709,
0.14491351,
3.45878
],
[
8.1324,
2.66642988,
3.45878
],
[
0.85340291,
1.82592711,
-0.5534048
],
[
0.85340291,
3.50694273,
-0.5534048
],
[
0.85340291,
1.82592711,
3.45878
],
[
2.30919709,
2.66642988,
3.45878
],
[
3.765,
1.82592711,
-0.5534048
],
[
3.765,
3.50694273,
-0.5534048
],
[
3.765,
1.82592711,
3.45878
],
[
5.22079418,
2.66642988,
3.45878
],
[
6.67659709,
1.82592711,
-0.5534048
],
[
6.67659709,
3.50694273,
-0.5534048
],
[
6.67659709,
1.82592711,
3.45878
],
[
-0.6024,
4.3474455,
-0.5534048
],
[
-0.6024,
6.02846112,
-0.5534048
],
[
-0.6024,
4.3474455,
3.45878
],
[
0.85339418,
5.18794827,
3.45878
],
[
2.30919709,
4.3474455,
-0.5534048
],
[
2.30919709,
6.02846112,
-0.5534048
],
[
2.30919709,
4.3474455,
3.45878
],
[
3.765,
5.18794827,
3.45878
],
[
5.22080291,
4.3474455,
-0.5534048
],
[
5.22080291,
6.02846112,
-0.5534048
],
[
5.22080291,
4.3474455,
3.45878
],
[
6.67659709,
5.18794827,
3.45878
],
[
8.1324,
7.70946666,
3.45878
],
[
0.85340291,
6.86896389,
-0.5534048
],
[
0.85340291,
8.54996943,
-0.5534048
],
[
0.85340291,
6.86896389,
3.45878
],
[
2.30919709,
7.70946666,
3.45878
],
[
3.765,
6.86896389,
-0.5534048
],
[
3.765,
8.54996943,
-0.5534048
],
[
3.765,
6.86896389,
3.45878
],
[
5.22079418,
7.70946666,
3.45878
],
[
6.67659709,
6.86896389,
-0.5534048
],
[
6.67659709,
8.54996943,
-0.5534048
],
[
6.67659709,
6.86896389,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2969473598935952593017038529888666653834004196068647494307155040254537814853538553599802191555715071899348495579513533625209757712552884321152473429068620 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.24144494,
-0.72198046,
0.00681369
],
[
-0.2942995,
0.86066569,
0.01468216
],
[
0.26875318,
-0.25735367,
-0.00894743
],
[
0.00501371,
-0.28715359,
0.02041638
],
[
0.60319168,
-0.49804725,
0.02692407
],
[
0.00845578,
0.4906442,
-0.00484246
],
[
-0.32802029,
-0.09761538,
-0.00630147
],
[
0.20981933,
0.21499092,
0.00666815
],
[
0.01315784,
-0.38898195,
0.00485377
],
[
-0.44155159,
0.38906578,
0.00280642
],
[
-0.00085165,
0.21362397,
0.02758955
],
[
-0.3412599,
0.14169993,
0.01225579
],
[
0.24180134,
0.23069805,
0.00174906
],
[
-0.00032194,
-0.41493043,
-0.00845681
],
[
-0.43863871,
0.41650053,
-0.00370898
],
[
-0.0259562,
0.2345176,
0.02124951
],
[
-0.31902091,
0.11318211,
-0.01016268
],
[
0.23244865,
-0.69302293,
-0.00471697
],
[
-0.28578766,
0.83285603,
0.03398307
],
[
0.25153562,
-0.25144717,
0.00438989
],
[
0.02060821,
-0.26688532,
0.01774418
],
[
0.6100856,
-0.51901956,
0.00048085
],
[
0.00278225,
0.52334877,
0.00757534
],
[
-0.35171212,
-0.12342861,
-0.0306202
],
[
0.22626187,
-0.73755902,
0.01307607
],
[
-0.30184809,
0.86565163,
0.01987227
],
[
0.28761644,
-0.27333387,
-0.00131604
],
[
0.01316658,
-0.29607994,
0.01717025
],
[
0.5957336,
-0.50858895,
0.00293756
],
[
-0.02222819,
0.49133847,
-0.00630507
],
[
-0.33635162,
-0.09403137,
-0.0008033
],
[
0.22559022,
0.19809324,
0.00324356
],
[
0.00455652,
-0.44338397,
0.01291201
],
[
-0.47523844,
0.41872427,
0.00146415
],
[
-0.02392428,
0.18613059,
-0.00040165
],
[
-0.3367687,
0.16050662,
0.01307401
],
[
0.23036685,
0.2101999,
-0.00335104
],
[
0.01586295,
-0.42928654,
0.02516832
],
[
-0.44439144,
0.42336976,
-0.00097765
],
[
-0.01535998,
0.21981127,
-0.00257448
],
[
-0.31851898,
0.1195998,
0.02249818
],
[
0.26203824,
-0.74392271,
0.00335156
],
[
-0.28068601,
0.86399771,
-0.00807316
],
[
0.26713166,
-0.22421504,
-0.0035331
],
[
-0.0152453,
-0.27638612,
0.00771728
],
[
0.63503021,
-0.49389958,
-0.02831366
],
[
-0.00700449,
0.48788817,
0.00631175
],
[
-0.31331293,
-0.12313496,
0.01015496
]
]
| null | [
[
-0.35152536580158367,
0.004277477870183538,
0.00001704758511132008
],
[
0.004277477870183538,
-0.34586724481979386,
-0.0000299235544046244
],
[
0.00001704758511132008,
-0.0000299235544046244,
-0.006496326052822703
]
]
| true | null | null | -402.242251 | null | 0.489359 | 0.916984 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:24:25 | 3723532845452314420938673012246964548462872869571201526657718854097633542756041513224781967842366499249661672243491989358058335568762740401393407033688342 | PO_3723532845452314420938673 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_36"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 7221368849409163586852198565054923411820261430565862514099517688992047294498115562542851388484381746622110338196581599621902814424466295818394441105678310 | CO_7221368849409163586852198 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
8.5842,
0,
0
],
[
0,
9.91217574,
0
],
[
0,
0,
7.8860184
]
]
| [
[
-0.5271,
-0.60864237,
-0.4842292
],
[
-0.5271,
1.04339022,
-0.4842292
],
[
-0.5271,
-0.60864237,
3.45878
],
[
0.90359428,
0.21737095,
3.45878
],
[
2.33429714,
-0.60864237,
-0.4842292
],
[
2.33429714,
1.04339022,
-0.4842292
],
[
2.33429714,
-0.60864237,
3.45878
],
[
3.765,
0.21737095,
3.45878
],
[
5.19570286,
-0.60864237,
-0.4842292
],
[
5.19570286,
1.04339022,
-0.4842292
],
[
5.19570286,
-0.60864237,
3.45878
],
[
6.62639714,
0.21737095,
3.45878
],
[
8.0571,
2.69541291,
3.45878
],
[
0.90360286,
1.86940156,
-0.4842292
],
[
0.90360286,
3.52143416,
-0.4842292
],
[
0.90360286,
1.86940156,
3.45878
],
[
2.33429714,
2.69541291,
3.45878
],
[
3.765,
1.86940156,
-0.4842292
],
[
3.765,
3.52143416,
-0.4842292
],
[
3.765,
1.86940156,
3.45878
],
[
5.19569428,
2.69541291,
3.45878
],
[
6.62639714,
1.86940156,
-0.4842292
],
[
6.62639714,
3.52143416,
-0.4842292
],
[
6.62639714,
1.86940156,
3.45878
],
[
-0.5271,
4.3474455,
-0.4842292
],
[
-0.5271,
5.99947809,
-0.4842292
],
[
-0.5271,
4.3474455,
3.45878
],
[
0.90359428,
5.17345684,
3.45878
],
[
2.33429714,
4.3474455,
-0.4842292
],
[
2.33429714,
5.99947809,
-0.4842292
],
[
2.33429714,
4.3474455,
3.45878
],
[
3.765,
5.17345684,
3.45878
],
[
5.19570286,
4.3474455,
-0.4842292
],
[
5.19570286,
5.99947809,
-0.4842292
],
[
5.19570286,
4.3474455,
3.45878
],
[
6.62639714,
5.17345684,
3.45878
],
[
8.0571,
7.65150078,
3.45878
],
[
0.90360286,
6.82548943,
-0.4842292
],
[
0.90360286,
8.47752203,
-0.4842292
],
[
0.90360286,
6.82548943,
3.45878
],
[
2.33429714,
7.65150078,
3.45878
],
[
3.765,
6.82548943,
-0.4842292
],
[
3.765,
8.47752203,
-0.4842292
],
[
3.765,
6.82548943,
3.45878
],
[
5.19569428,
7.65150078,
3.45878
],
[
6.62639714,
6.82548943,
-0.4842292
],
[
6.62639714,
8.47752203,
-0.4842292
],
[
6.62639714,
6.82548943,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9090072677812663358321975011398560125735994234256380216542617588942569343654370248225914065420528814324515707316959872100100681337103416559274549485607685 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.17307612,
-0.53049005,
0.00421606
],
[
-0.1550244,
0.61636855,
0.00649484
],
[
0.16534547,
0.03832205,
-0.00916806
],
[
-0.05147937,
-0.33910661,
0.00367298
],
[
0.35882923,
-0.45221209,
0.03355211
],
[
0.00636369,
0.43684234,
-0.01122981
],
[
-0.15780305,
0.10461935,
-0.01365206
],
[
0.09473233,
-0.11807805,
0.00558662
],
[
0.03479409,
-0.35832164,
0.00380824
],
[
-0.20879231,
0.36726341,
-0.00011417
],
[
-0.06955372,
0.26064608,
0.01648728
],
[
-0.17683139,
-0.07218529,
0.01860972
],
[
0.12753565,
-0.10872073,
0.0033783
],
[
0.02103814,
-0.39485039,
-0.02048478
],
[
-0.23127661,
0.39420806,
-0.0021142
],
[
-0.09605763,
0.26487552,
0.01228974
],
[
-0.16454114,
-0.09445205,
-0.01797201
],
[
0.15204209,
-0.50045613,
-0.00777333
],
[
-0.1572286,
0.58894203,
0.01291921
],
[
0.14384962,
0.04367775,
-0.00235026
],
[
-0.05237576,
-0.30976388,
0.01384183
],
[
0.34706406,
-0.48430724,
-0.00300699
],
[
0.00497,
0.47070147,
0.00828041
],
[
-0.16364989,
0.06375574,
-0.04548236
],
[
0.15366053,
-0.55627654,
0.00873658
],
[
-0.16572552,
0.62197008,
0.01031593
],
[
0.18413261,
0.0371248,
0.00219854
],
[
-0.05967236,
-0.33111522,
0.00671855
],
[
0.35503076,
-0.4506528,
0.00583141
],
[
-0.02979581,
0.42416792,
-0.0155729
],
[
-0.14132502,
0.10300503,
-0.00266654
],
[
0.0988728,
-0.12018968,
0.00351973
],
[
0.02904239,
-0.40793212,
-0.0002412
],
[
-0.28064898,
0.39359246,
0.00004217
],
[
-0.09513347,
0.2261225,
-0.00460537
],
[
-0.16361801,
-0.07313517,
-0.0082475
],
[
0.11087145,
-0.1016355,
-0.01030513
],
[
0.04256691,
-0.40397062,
0.02546043
],
[
-0.23808567,
0.39987953,
-0.01445125
],
[
-0.06734849,
0.26794731,
-0.00780059
],
[
-0.17132346,
-0.08868595,
0.02611871
],
[
0.20295267,
-0.54951531,
0.00316282
],
[
-0.14771752,
0.61281076,
-0.02408834
],
[
0.15657084,
0.06685633,
-0.01421983
],
[
-0.06835237,
-0.33097483,
-0.00176861
],
[
0.3908061,
-0.44462647,
-0.03318337
],
[
-0.01044759,
0.43844123,
-0.00412555
],
[
-0.14146696,
0.10732446,
0.01188294
]
]
| null | [
[
-0.33112702958157436,
0.0035723752539283367,
0.000027404319131999405
],
[
0.0035723752539283367,
-0.32339711680373295,
-0.000029714413371379502
],
[
0.000027404319131999405,
-0.000029714413371379502,
-0.006869797571435271
]
]
| true | null | null | -414.174727 | null | 0.363923 | 0.643753 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:49:00 | 1027165228929365073490726451593563225308927023852125342189443747458949055506732289443428635526239526839495405566026178254281092613567798096426111936307200 | PO_1027165228929365073490726 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_34"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 12423228097301361423806584557438250605178142079960857604316220997210172245208914995599703167138131857860801233476968662966394890386625461175855838459504290 | CO_1242322809730136142380658 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
6.1746,
0,
0
],
[
0,
7.12981062,
0
],
[
0,
0,
5.6723992
]
]
| [
[
0.6777,
0.78254019,
0.6225804
],
[
0.6777,
1.97083721,
0.6225804
],
[
0.6777,
0.78254019,
3.45878
],
[
1.70679588,
1.37669012,
3.45878
],
[
2.73589794,
0.78254019,
0.6225804
],
[
2.73589794,
1.97083721,
0.6225804
],
[
2.73589794,
0.78254019,
3.45878
],
[
3.765,
1.37669012,
3.45878
],
[
4.79410206,
0.78254019,
0.6225804
],
[
4.79410206,
1.97083721,
0.6225804
],
[
4.79410206,
0.78254019,
3.45878
],
[
5.82319794,
1.37669012,
3.45878
],
[
6.8523,
3.15914135,
3.45878
],
[
1.70680206,
2.56499284,
0.6225804
],
[
1.70680206,
3.75328986,
0.6225804
],
[
1.70680206,
2.56499284,
3.45878
],
[
2.73589794,
3.15914135,
3.45878
],
[
3.765,
2.56499284,
0.6225804
],
[
3.765,
3.75328986,
0.6225804
],
[
3.765,
2.56499284,
3.45878
],
[
4.79409588,
3.15914135,
3.45878
],
[
5.82319794,
2.56499284,
0.6225804
],
[
5.82319794,
3.75328986,
0.6225804
],
[
5.82319794,
2.56499284,
3.45878
],
[
0.6777,
4.3474455,
0.6225804
],
[
0.6777,
5.53574252,
0.6225804
],
[
0.6777,
4.3474455,
3.45878
],
[
1.70679588,
4.94159401,
3.45878
],
[
2.73589794,
4.3474455,
0.6225804
],
[
2.73589794,
5.53574252,
0.6225804
],
[
2.73589794,
4.3474455,
3.45878
],
[
3.765,
4.94159401,
3.45878
],
[
4.79410206,
4.3474455,
0.6225804
],
[
4.79410206,
5.53574252,
0.6225804
],
[
4.79410206,
4.3474455,
3.45878
],
[
5.82319794,
4.94159401,
3.45878
],
[
6.8523,
6.72404666,
3.45878
],
[
1.70680206,
6.12989816,
0.6225804
],
[
1.70680206,
7.31819517,
0.6225804
],
[
1.70680206,
6.12989816,
3.45878
],
[
2.73589794,
6.72404666,
3.45878
],
[
3.765,
6.12989816,
0.6225804
],
[
3.765,
7.31819517,
0.6225804
],
[
3.765,
6.12989816,
3.45878
],
[
4.79409588,
6.72404666,
3.45878
],
[
5.82319794,
6.12989816,
0.6225804
],
[
5.82319794,
7.31819517,
0.6225804
],
[
5.82319794,
6.12989816,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2067016150419168572006735734070294736058576870966750558464300756101630715387651151702025104407744056422285975607831952523472092123588876637483677740021210 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.11043483,
-1.11928191,
-0.02335806
],
[
0.20381563,
1.27445236,
0.01408046
],
[
0.02613928,
0.83559097,
0.06563337
],
[
0.2771956,
-0.45821682,
-0.03459918
],
[
-0.16617089,
-1.034163,
-0.05066733
],
[
-0.45262043,
0.71987963,
0.04515888
],
[
0.20804867,
1.10458637,
-0.03429164
],
[
0.1533283,
-1.37700791,
0.00975948
],
[
-0.00694329,
-0.94530426,
0.04351884
],
[
0.28206942,
0.69053125,
-0.02325057
],
[
-0.18861045,
1.12597114,
0.03057494
],
[
-0.41401244,
-0.90004715,
-0.00813076
],
[
0.13896808,
-1.35791015,
0.01241162
],
[
0.03796617,
-0.70858863,
0.04738262
],
[
0.31173615,
0.37894373,
0.02834554
],
[
-0.18571711,
1.0143041,
-0.02016901
],
[
-0.41251178,
-0.80649715,
0.01864572
],
[
0.23765316,
-1.1556533,
-0.05901665
],
[
0.17239264,
1.33889724,
-0.03458941
],
[
0.08212066,
0.89223062,
0.04345353
],
[
0.27908352,
-0.65384821,
0.02132254
],
[
-0.22661107,
-1.13006789,
0.03220264
],
[
-0.46509736,
0.8564162,
-0.00970805
],
[
0.17464673,
1.25487992,
-0.07237763
],
[
0.13594,
-1.01148122,
-0.01367212
],
[
0.22750489,
1.17441627,
-0.02202196
],
[
0.01032725,
0.8737937,
0.13478133
],
[
0.27497288,
-0.44983252,
-0.01386086
],
[
-0.14601062,
-1.01415959,
0.07036474
],
[
-0.47160351,
0.66061715,
0.00442177
],
[
0.23357544,
1.18271519,
-0.01644203
],
[
0.10795754,
-1.37429406,
-0.03592396
],
[
0.03337519,
-0.8841266,
0.02699556
],
[
0.31471382,
0.63352183,
0.08347938
],
[
-0.15968068,
1.17842919,
0.00238729
],
[
-0.42302776,
-0.90503875,
0.00972862
],
[
0.14730146,
-1.3116646,
-0.0022762
],
[
0.0190088,
-0.73269239,
0.03506512
],
[
0.32013382,
0.4116915,
0.03836679
],
[
-0.18936849,
1.01681996,
-0.06686353
],
[
-0.41244081,
-0.74254393,
0.05600555
],
[
0.24322949,
-1.14382333,
-0.04739857
],
[
0.21177513,
1.33680823,
-0.03907495
],
[
0.09054764,
0.87216086,
0.04977711
],
[
0.2931398,
-0.58570772,
0.04630675
],
[
-0.27050431,
-1.08334252,
0.01887508
],
[
-0.43046579,
0.81311181,
-0.00071485
],
[
0.16386023,
1.24450896,
-0.03520809
]
]
| null | [
[
0.8596412939600445,
-0.000035481885160932644,
0.000003773587506168081
],
[
-0.000035481885160932644,
0.8883439499881148,
-0.000021585513728412035
],
[
0.000003773587506168081,
-0.000021585513728412035,
0.0216602823018519
]
]
| true | null | null | -324.561693 | null | 0.994217 | 1.385552 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:13:12 | 5903441525807785617525229223304668203460560806718412605593526106298872601365918562379800284026207068170389540201943705874538382792928429510153059679820770 | PO_5903441525807785617525229 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_2"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 13094892189434634495840367309017795772712187697832622474552314579555560421053190165240813953491028779603974256326355115799197042862043111728229336573385045 | CO_1309489218943463449584036 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
7.3041,
0,
0
],
[
0,
8.43404427,
0
],
[
0,
0,
6.7100332
]
]
| [
[
0.11295,
0.13042337,
0.1037634
],
[
0.11295,
1.53609179,
0.1037634
],
[
0.11295,
0.13042337,
3.45878
],
[
1.33029513,
0.83325926,
3.45878
],
[
2.54764757,
0.13042337,
0.1037634
],
[
2.54764757,
1.53609179,
0.1037634
],
[
2.54764757,
0.13042337,
3.45878
],
[
3.765,
0.83325926,
3.45878
],
[
4.98235243,
0.13042337,
0.1037634
],
[
4.98235243,
1.53609179,
0.1037634
],
[
4.98235243,
0.13042337,
3.45878
],
[
6.19969757,
0.83325926,
3.45878
],
[
7.41705,
2.94176864,
3.45878
],
[
1.33030243,
2.23893443,
0.1037634
],
[
1.33030243,
3.64460285,
0.1037634
],
[
1.33030243,
2.23893443,
3.45878
],
[
2.54764757,
2.94176864,
3.45878
],
[
3.765,
2.23893443,
0.1037634
],
[
3.765,
3.64460285,
0.1037634
],
[
3.765,
2.23893443,
3.45878
],
[
4.98234513,
2.94176864,
3.45878
],
[
6.19969757,
2.23893443,
0.1037634
],
[
6.19969757,
3.64460285,
0.1037634
],
[
6.19969757,
2.23893443,
3.45878
],
[
0.11295,
4.3474455,
0.1037634
],
[
0.11295,
5.75312236,
0.1037634
],
[
0.11295,
4.3474455,
3.45878
],
[
1.33029513,
5.05027971,
3.45878
],
[
2.54764757,
4.3474455,
0.1037634
],
[
2.54764757,
5.75312236,
0.1037634
],
[
2.54764757,
4.3474455,
3.45878
],
[
3.765,
5.05027971,
3.45878
],
[
4.98235243,
4.3474455,
0.1037634
],
[
4.98235243,
5.75312236,
0.1037634
],
[
4.98235243,
4.3474455,
3.45878
],
[
6.19969757,
5.05027971,
3.45878
],
[
7.41705,
7.15879078,
3.45878
],
[
1.33030243,
6.45595657,
0.1037634
],
[
1.33030243,
7.86162499,
0.1037634
],
[
1.33030243,
6.45595657,
3.45878
],
[
2.54764757,
7.15879078,
3.45878
],
[
3.765,
6.45595657,
0.1037634
],
[
3.765,
7.86162499,
0.1037634
],
[
3.765,
6.45595657,
3.45878
],
[
4.98234513,
7.15879078,
3.45878
],
[
6.19969757,
6.45595657,
0.1037634
],
[
6.19969757,
7.86162499,
0.1037634
],
[
6.19969757,
6.45595657,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3893298872573016901747658877999105630587369418052839296356318189761588237908256923998179404389737075141344476750666368470730240451589567379670528123256506 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.09853594,
-0.88362158,
0.00630455
],
[
0.00329447,
0.87584568,
-0.00875612
],
[
0.21769243,
0.326155,
-0.03481878
],
[
-0.25973529,
-0.63299212,
0.00507131
],
[
0.37250392,
-0.66429528,
-0.01395189
],
[
0.15999337,
0.62611826,
0.00633747
],
[
-0.02205436,
0.42815821,
-0.0214002
],
[
-0.08025742,
-0.46424777,
-0.02114769
],
[
-0.02173859,
-0.6183871,
-0.03462541
],
[
-0.1487291,
0.60434881,
-0.03016043
],
[
-0.03252972,
0.60542417,
0.06323632
],
[
-0.33597362,
-0.21388317,
-0.02305258
],
[
-0.02816503,
-0.40637334,
-0.0277536
],
[
0.02894313,
-0.64108173,
-0.00511091
],
[
-0.14768974,
0.6580689,
-0.01102152
],
[
-0.02928256,
0.68985703,
0.0153677
],
[
-0.30960703,
-0.39643643,
-0.04265382
],
[
0.15941274,
-0.89089915,
-0.01894503
],
[
-0.06138388,
0.95942123,
-0.02758852
],
[
0.16206488,
0.48509358,
0.0014801
],
[
-0.29398271,
-0.59677913,
0.01033547
],
[
0.29796117,
-0.63531975,
0.02140585
],
[
0.15353813,
0.64307817,
0.02430639
],
[
0.0219875,
0.27202143,
-0.01614272
],
[
0.16381138,
-0.92550398,
-0.01600746
],
[
-0.06452304,
0.90322437,
-0.00983405
],
[
0.28943956,
0.36910865,
-0.00307745
],
[
-0.32150231,
-0.63853091,
0.00256728
],
[
0.37782003,
-0.74507675,
0.00061405
],
[
0.15837596,
0.68895138,
-0.01445228
],
[
0.00051068,
0.3812045,
-0.00815699
],
[
-0.06840482,
-0.47862086,
-0.00895463
],
[
0.0119534,
-0.67036584,
0.00050348
],
[
-0.16946485,
0.6383216,
-0.01669814
],
[
-0.06007144,
0.6160281,
-0.01158929
],
[
-0.3292525,
-0.23452377,
-0.01365103
],
[
-0.06378865,
-0.38540513,
-0.00669283
],
[
0.08157552,
-0.62283459,
0.01180734
],
[
-0.13607217,
0.59683416,
0.02311789
],
[
0.0831271,
0.6802976,
0.02738898
],
[
-0.33732463,
-0.47225973,
0.01204082
],
[
0.14997263,
-0.95980694,
0.0058633
],
[
-0.03129802,
0.98357436,
0.00245208
],
[
0.1181269,
0.47185705,
-0.05839643
],
[
-0.28647885,
-0.61257985,
-0.00001491
],
[
0.3329836,
-0.66799758,
-0.03729709
],
[
0.20339958,
0.65403798,
-0.02480781
],
[
-0.00321476,
0.31877509,
-0.00634364
]
]
| null | [
[
0.04959047009521619,
0.005202707308926626,
0.0000046459397921701064
],
[
0.005202707308926626,
0.06546920269233945,
-0.000011990423627057587
],
[
0.0000046459397921701064,
-0.000011990423627057587,
-0.0029069475772945854
]
]
| true | null | null | -468.423328 | null | 0.636809 | 0.984075 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:30:43 | 1181220427618782851308304879151555420817910301186653134503933735930273746787224695615783676043218305053182402791477849875312658553023959456602812355117842 | PO_1181220427618782851308304 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_17"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 1768064501908339073966869914911523518537568480893386441609657122000865755887950918899299759998385658809762088438495235379564763227410085796009391336718438 | CO_1768064501908339073966869 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
6.6264,
0,
0
],
[
0,
7.65150408,
0
],
[
0,
0,
6.0874528
]
]
| [
[
0.4518,
0.52169346,
0.4150536
],
[
0.4518,
1.79694669,
0.4150536
],
[
0.4518,
0.52169346,
3.45878
],
[
1.55619558,
1.15931778,
3.45878
],
[
2.66059779,
0.52169346,
0.4150536
],
[
2.66059779,
1.79694669,
0.4150536
],
[
2.66059779,
0.52169346,
3.45878
],
[
3.765,
1.15931778,
3.45878
],
[
4.86940221,
0.52169346,
0.4150536
],
[
4.86940221,
1.79694669,
0.4150536
],
[
4.86940221,
0.52169346,
3.45878
],
[
5.97379779,
1.15931778,
3.45878
],
[
7.0782,
3.07219227,
3.45878
],
[
1.55620221,
2.43456948,
0.4150536
],
[
1.55620221,
3.70981506,
0.4150536
],
[
1.55620221,
2.43456948,
3.45878
],
[
2.66059779,
3.07219227,
3.45878
],
[
3.765,
2.43456948,
0.4150536
],
[
3.765,
3.70981506,
0.4150536
],
[
3.765,
2.43456948,
3.45878
],
[
4.86939558,
3.07219227,
3.45878
],
[
5.97379779,
2.43456948,
0.4150536
],
[
5.97379779,
3.70981506,
0.4150536
],
[
5.97379779,
2.43456948,
3.45878
],
[
0.4518,
4.3474455,
0.4150536
],
[
0.4518,
5.62269873,
0.4150536
],
[
0.4518,
4.3474455,
3.45878
],
[
1.55619558,
4.98506829,
3.45878
],
[
2.66059779,
4.3474455,
0.4150536
],
[
2.66059779,
5.62269873,
0.4150536
],
[
2.66059779,
4.3474455,
3.45878
],
[
3.765,
4.98506829,
3.45878
],
[
4.86940221,
4.3474455,
0.4150536
],
[
4.86940221,
5.62269873,
0.4150536
],
[
4.86940221,
4.3474455,
3.45878
],
[
5.97379779,
4.98506829,
3.45878
],
[
7.0782,
6.89794431,
3.45878
],
[
1.55620221,
6.26032152,
0.4150536
],
[
1.55620221,
7.5355671,
0.4150536
],
[
1.55620221,
6.26032152,
3.45878
],
[
2.66059779,
6.89794431,
3.45878
],
[
3.765,
6.26032152,
0.4150536
],
[
3.765,
7.5355671,
0.4150536
],
[
3.765,
6.26032152,
3.45878
],
[
4.86939558,
6.89794431,
3.45878
],
[
5.97379779,
6.26032152,
0.4150536
],
[
5.97379779,
7.5355671,
0.4150536
],
[
5.97379779,
6.26032152,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11398005532312260115222248297269034353467398558406065289114514025317205597613298592612082340865638943238252810049053550442370731772361155627638576628779871 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.19090002,
-0.88193217,
-0.0084671
],
[
0.00512737,
1.07584175,
0.00032914
],
[
0.19992048,
0.86565677,
0.0220019
],
[
0.22475555,
-0.65858266,
-0.0481525
],
[
-0.08951137,
-0.71120785,
-0.0530073
],
[
-0.24198442,
0.30639175,
0.02003736
],
[
0.02972175,
0.81507893,
0.0409495
],
[
-0.20403163,
-1.07171929,
-0.02406931
],
[
-0.07518251,
-0.87391301,
-0.01791184
],
[
0.22888984,
0.89966144,
-0.02659545
],
[
0.09326664,
0.8036897,
-0.03485015
],
[
-0.28822638,
-0.5427443,
-0.01321081
],
[
-0.21268695,
-1.10109133,
0.01344686
],
[
-0.04115727,
-0.78977278,
0.01935388
],
[
0.26339233,
0.76212769,
0.00688466
],
[
0.03096528,
0.65572944,
-0.07493874
],
[
-0.28159834,
-0.35354398,
0.01678351
],
[
0.26976066,
-0.8951183,
-0.01906382
],
[
0.00957537,
1.09651322,
-0.05031504
],
[
0.29050875,
0.86472335,
-0.00084548
],
[
0.17977975,
-0.80860518,
-0.01691259
],
[
-0.0998561,
-0.83137542,
-0.00674323
],
[
-0.24128963,
0.44483012,
-0.00911303
],
[
0.04186286,
0.92012462,
-0.03379279
],
[
0.21066275,
-0.87470037,
0.01452839
],
[
0.05556738,
1.08021621,
-0.03216767
],
[
0.2149179,
0.89154406,
0.09479713
],
[
0.15987662,
-0.66384683,
-0.05876877
],
[
-0.09115706,
-0.78358034,
0.01067284
],
[
-0.23393338,
0.33226567,
0.00082388
],
[
0.07066663,
0.7655713,
0.01448622
],
[
-0.20736622,
-1.08890394,
-0.01715842
],
[
-0.05054698,
-0.91076525,
-0.03135253
],
[
0.27967905,
0.92150906,
0.03478329
],
[
0.06247312,
0.78842948,
-0.04923866
],
[
-0.26641167,
-0.53437903,
-0.01574929
],
[
-0.17663133,
-1.08595969,
-0.01052987
],
[
-0.09015833,
-0.81340084,
-0.03171099
],
[
0.2724812,
0.78513552,
0.00608855
],
[
0.03571774,
0.6857973,
-0.10415342
],
[
-0.27956437,
-0.38252311,
0.04050876
],
[
0.26965112,
-0.88499316,
0.00952034
],
[
0.02974078,
1.08610471,
-0.03662853
],
[
0.28005499,
0.85370389,
-0.00742774
],
[
0.22976154,
-0.82984646,
-0.00071382
],
[
-0.14889367,
-0.78817131,
-0.00766945
],
[
-0.2056547,
0.41781143,
-0.02486284
],
[
-0.00535005,
0.91898086,
0.02245961
]
]
| null | [
[
0.4563710065637073,
-0.0011814043339175323,
-0.0000014543892911742825
],
[
-0.0011814043339175323,
0.4793310322519487,
0.00003368146791138044
],
[
-0.0000014543892911742825,
0.00003368146791138044,
0.00831890405542638
]
]
| true | null | null | -419.076055 | null | 0.822745 | 1.121525 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:02:06 | 2099937011197129792861441374076752936536621575672053019229752556217633692275222869578518773242289673084267522905546723282376797794808711507938685466198428 | PO_2099937011197129792861441 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_8"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 11478327377008459701296248341409948195721366588168901038796255968635089602753954908244958564125200054523749559558874083120503667491596574143112541051885706 | CO_1147832737700845970129624 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
8.5089,
0,
0
],
[
0,
9.82522683,
0
],
[
0,
0,
7.8168428
]
]
| [
[
-0.48945,
-0.56516791,
-0.4496414
],
[
-0.48945,
1.07237317,
-0.4496414
],
[
-0.48945,
-0.56516791,
3.45878
],
[
0.92869433,
0.25359968,
3.45878
],
[
2.34684716,
-0.56516791,
-0.4496414
],
[
2.34684716,
1.07237317,
-0.4496414
],
[
2.34684716,
-0.56516791,
3.45878
],
[
3.765,
0.25359968,
3.45878
],
[
5.18315284,
-0.56516791,
-0.4496414
],
[
5.18315284,
1.07237317,
-0.4496414
],
[
5.18315284,
-0.56516791,
3.45878
],
[
6.60129716,
0.25359968,
3.45878
],
[
8.01945,
2.70990442,
3.45878
],
[
0.92870284,
1.89113879,
-0.4496414
],
[
0.92870284,
3.52867987,
-0.4496414
],
[
0.92870284,
1.89113879,
3.45878
],
[
2.34684716,
2.70990442,
3.45878
],
[
3.765,
1.89113879,
-0.4496414
],
[
3.765,
3.52867987,
-0.4496414
],
[
3.765,
1.89113879,
3.45878
],
[
5.18314433,
2.70990442,
3.45878
],
[
6.60129716,
1.89113879,
-0.4496414
],
[
6.60129716,
3.52867987,
-0.4496414
],
[
6.60129716,
1.89113879,
3.45878
],
[
-0.48945,
4.3474455,
-0.4496414
],
[
-0.48945,
5.98498658,
-0.4496414
],
[
-0.48945,
4.3474455,
3.45878
],
[
0.92869433,
5.16621113,
3.45878
],
[
2.34684716,
4.3474455,
-0.4496414
],
[
2.34684716,
5.98498658,
-0.4496414
],
[
2.34684716,
4.3474455,
3.45878
],
[
3.765,
5.16621113,
3.45878
],
[
5.18315284,
4.3474455,
-0.4496414
],
[
5.18315284,
5.98498658,
-0.4496414
],
[
5.18315284,
4.3474455,
3.45878
],
[
6.60129716,
5.16621113,
3.45878
],
[
8.01945,
7.62251783,
3.45878
],
[
0.92870284,
6.80375221,
-0.4496414
],
[
0.92870284,
8.44129329,
-0.4496414
],
[
0.92870284,
6.80375221,
3.45878
],
[
2.34684716,
7.62251783,
3.45878
],
[
3.765,
6.80375221,
-0.4496414
],
[
3.765,
8.44129329,
-0.4496414
],
[
3.765,
6.80375221,
3.45878
],
[
5.18314433,
7.62251783,
3.45878
],
[
6.60129716,
6.80375221,
-0.4496414
],
[
6.60129716,
8.44129329,
-0.4496414
],
[
6.60129716,
6.80375221,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12315001040535271495782112188519225581439872233670030298178548269820906724232351857741479660734457753781021086983280924769622480657752543644580309735129842 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.2859944,
-0.68322231,
-0.00621044
],
[
-0.20174771,
0.79628202,
-0.00694946
],
[
0.29034469,
-0.09360863,
0.00368893
],
[
-0.07831705,
-0.32351777,
0.0218975
],
[
0.5349828,
-0.45873521,
0.01561455
],
[
0.01768916,
0.45229541,
-0.02491273
],
[
-0.17775863,
-0.01058747,
0.00544725
],
[
0.16345292,
0.05334158,
0.01549215
],
[
0.03022112,
-0.37822682,
-0.01294081
],
[
-0.35626143,
0.40336274,
-0.01150495
],
[
-0.01972776,
0.28733359,
0.03210081
],
[
-0.29628976,
0.08262002,
0.02627042
],
[
0.18954901,
0.05344186,
0.01244711
],
[
0.01140209,
-0.41046649,
-0.03414301
],
[
-0.37457595,
0.42994173,
-0.01939914
],
[
-0.0549379,
0.3083275,
0.03041243
],
[
-0.28075698,
0.06409979,
-0.0092164
],
[
0.2683577,
-0.62978713,
-0.02305926
],
[
-0.19585819,
0.75592548,
0.00084908
],
[
0.27656817,
-0.09768944,
0.01933485
],
[
-0.06697976,
-0.29235552,
0.02797937
],
[
0.52809454,
-0.49709377,
-0.01376212
],
[
0.01738316,
0.49494151,
-0.00272208
],
[
-0.18864439,
-0.04424089,
-0.02364554
],
[
0.26562225,
-0.69236362,
-0.00035845
],
[
-0.2148963,
0.80117898,
-0.00071845
],
[
0.31294265,
-0.09688665,
0.01773184
],
[
-0.08251717,
-0.33307103,
0.02236036
],
[
0.52300163,
-0.46310299,
-0.00794305
],
[
-0.02510095,
0.43559264,
-0.02984312
],
[
-0.17987027,
-0.01718928,
0.00906058
],
[
0.16870217,
0.04228457,
0.01747316
],
[
0.02270595,
-0.43261033,
-0.0140244
],
[
-0.41483683,
0.4337294,
-0.01391743
],
[
-0.03703069,
0.24951605,
0.00557068
],
[
-0.2826341,
0.09024473,
0.01452531
],
[
0.18640779,
0.04046454,
0.00556965
],
[
0.02885313,
-0.41467586,
0.01050364
],
[
-0.3938208,
0.43573715,
-0.02188773
],
[
-0.03768331,
0.30149941,
0.00074725
],
[
-0.29593028,
0.06413116,
0.03945912
],
[
0.32566078,
-0.67883242,
-0.00045257
],
[
-0.19435855,
0.79006952,
-0.0314055
],
[
0.30341562,
-0.07783671,
0.00098073
],
[
-0.09525895,
-0.31453177,
0.01457931
],
[
0.56439598,
-0.45893835,
-0.05228885
],
[
0.0148925,
0.46125981,
-0.02284789
],
[
-0.16552907,
-0.03417233,
0.02172831
]
]
| null | [
[
-0.3185205755024319,
0.004158861940646176,
0.000020425202328995706
],
[
0.004158861940646176,
-0.31149537000768557,
-0.000022062548758622158
],
[
0.000020425202328995706,
-0.000022062548758622158,
-0.006611710752470781
]
]
| true | null | null | -419.874342 | null | 0.441217 | 0.829499 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:15:59 | 4369647908946850388667891417747400378099513818130924371212282452791906916312250293594110788627755963825261757347479510434367991864570908434135692461203163 | PO_4369647908946850388667891 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_33"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 1433652780612198145248968194745542279379563488367676525977743986880513946393795443515513755323364267520302925815452625184618064050959742789633403065648737 | CO_1433652780612198145248968 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
C48 | 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
]
| [
"C"
]
| [
1
]
| 1 | 48 | [
[
6.7017,
0,
0
],
[
0,
7.73845299,
0
],
[
0,
0,
6.1566284
]
]
| [
[
0.41415,
0.478219,
0.3804658
],
[
0.41415,
1.76796375,
0.3804658
],
[
0.41415,
0.478219,
3.45878
],
[
1.53109553,
1.12308906,
3.45878
],
[
2.64804777,
0.478219,
0.3804658
],
[
2.64804777,
1.76796375,
0.3804658
],
[
2.64804777,
0.478219,
3.45878
],
[
3.765,
1.12308906,
3.45878
],
[
4.88195223,
0.478219,
0.3804658
],
[
4.88195223,
1.76796375,
0.3804658
],
[
4.88195223,
0.478219,
3.45878
],
[
5.99889777,
1.12308906,
3.45878
],
[
7.11585,
3.05770076,
3.45878
],
[
1.53110223,
2.41283225,
0.3804658
],
[
1.53110223,
3.70256926,
0.3804658
],
[
1.53110223,
2.41283225,
3.45878
],
[
2.64804777,
3.05770076,
3.45878
],
[
3.765,
2.41283225,
0.3804658
],
[
3.765,
3.70256926,
0.3804658
],
[
3.765,
2.41283225,
3.45878
],
[
4.88194553,
3.05770076,
3.45878
],
[
5.99889777,
2.41283225,
0.3804658
],
[
5.99889777,
3.70256926,
0.3804658
],
[
5.99889777,
2.41283225,
3.45878
],
[
0.41415,
4.3474455,
0.3804658
],
[
0.41415,
5.63719024,
0.3804658
],
[
0.41415,
4.3474455,
3.45878
],
[
1.53109553,
4.992314,
3.45878
],
[
2.64804777,
4.3474455,
0.3804658
],
[
2.64804777,
5.63719024,
0.3804658
],
[
2.64804777,
4.3474455,
3.45878
],
[
3.765,
4.992314,
3.45878
],
[
4.88195223,
4.3474455,
0.3804658
],
[
4.88195223,
5.63719024,
0.3804658
],
[
4.88195223,
4.3474455,
3.45878
],
[
5.99889777,
4.992314,
3.45878
],
[
7.11585,
6.92692725,
3.45878
],
[
1.53110223,
6.28205875,
0.3804658
],
[
1.53110223,
7.57179575,
0.3804658
],
[
1.53110223,
6.28205875,
3.45878
],
[
2.64804777,
6.92692725,
3.45878
],
[
3.765,
6.28205875,
0.3804658
],
[
3.765,
7.57179575,
0.3804658
],
[
3.765,
6.28205875,
3.45878
],
[
4.88194553,
6.92692725,
3.45878
],
[
5.99889777,
6.28205875,
0.3804658
],
[
5.99889777,
7.57179575,
0.3804658
],
[
5.99889777,
6.28205875,
3.45878
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5458915051725341424330597521131342241833905556794949867286464650242810856612778740872901541224938506164066240966646467549766411152718324750531594424568759 | 1 | CP2K | DFT-PBE+D3 | null | [
[
0.22583965,
-0.85067221,
0.00032914
],
[
-0.00805824,
1.00099764,
0.01565621
],
[
0.20253816,
0.88333461,
0.01999364
],
[
0.16937948,
-0.59348106,
-0.03869644
],
[
-0.12282228,
-0.69028336,
-0.03995128
],
[
-0.22711352,
0.23506377,
0.02842577
],
[
-0.04022797,
0.75862287,
0.04407529
],
[
-0.22362465,
-0.95385467,
-0.00705026
],
[
-0.14531172,
-0.78829834,
-0.01363766
],
[
0.1704137,
0.83928915,
-0.01959148
],
[
0.08994953,
0.73751942,
-0.01939142
],
[
-0.28272101,
-0.43082167,
-0.00618472
],
[
-0.2240947,
-1.00491696,
0.02338789
],
[
-0.11412015,
-0.7552888,
0.02639745
],
[
0.19719223,
0.76150695,
0.0130087
],
[
0.03466089,
0.56340394,
-0.05714365
],
[
-0.28351815,
-0.28864757,
0.02102683
],
[
0.28928991,
-0.88550024,
-0.00201752
],
[
-0.00109799,
1.04437865,
-0.03469586
],
[
0.29842917,
0.84943588,
0.00113553
],
[
0.13061669,
-0.77952422,
-0.00727705
],
[
-0.13058224,
-0.83232015,
-0.00359533
],
[
-0.22356602,
0.38967468,
0.00144101
],
[
-0.04349416,
0.81987613,
-0.01537181
],
[
0.24524701,
-0.83965069,
0.02379777
],
[
0.02985906,
1.01042592,
-0.01694191
],
[
0.21532058,
0.89998647,
0.08618964
],
[
0.10562117,
-0.65635943,
-0.04320205
],
[
-0.13149406,
-0.75445258,
0.01881543
],
[
-0.22192804,
0.2639925,
0.01107861
],
[
-0.00295711,
0.70245379,
0.02420405
],
[
-0.21685364,
-1.03615378,
-0.00242894
],
[
-0.12686914,
-0.81695399,
-0.02651368
],
[
0.2172445,
0.85903131,
0.03526466
],
[
0.05861706,
0.72731148,
-0.0349242
],
[
-0.26075357,
-0.4957299,
-0.00725494
],
[
-0.19237446,
-0.98943046,
0.00119673
],
[
-0.1546968,
-0.70520107,
-0.02621642
],
[
0.20754107,
0.71830234,
0.00743082
],
[
0.03692218,
0.6544926,
-0.07765877
],
[
-0.27019419,
-0.31496891,
0.04764388
],
[
0.29099063,
-0.80044048,
0.01926542
],
[
0.0096736,
0.96273422,
-0.0199741
],
[
0.27245497,
0.90706655,
-0.00249683
],
[
0.18320588,
-0.78870771,
0.0038535
],
[
-0.1712926,
-0.72549762,
0.00290516
],
[
-0.18955723,
0.30087045,
-0.011813
],
[
-0.08409858,
0.8881025,
0.02842423
]
]
| null | [
[
0.40122581844424826,
-0.0011071146966520182,
-0.000017898025127761946
],
[
-0.0011071146966520182,
0.42291698962517343,
0.00003931775474313332
],
[
-0.000017898025127761946,
0.00003931775474313332,
0.0066597655185419505
]
]
| true | null | null | -429.049321 | null | 0.768919 | 1.058606 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:26:09 | 2173327871556024156344237298561031663230090552151883644844124490972579652491838729417653294043218743128473119658743295300693853976536881088237156099391186 | PO_2173327871556024156344237 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_9"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 3979676348736446767105450363739554243708029313537914671053440746383038848310993064790729043999951313017223034975236565117915647508118405075333887545915221 | CO_3979676348736446767105450 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface. | [
"C"
]
| 1 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
End of preview. Expand
in Data Studio
Dataset
CGM-MLP natcomm2023 screening graphite train
Description
40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao Li
Publication
https://doi.org/10.1038/s41467-023-44525-z
Original data link
https://github.com/sjtudizhang/CGM-MLP
License
MIT
Number of unique molecular configurations
41
Number of atoms
1968
Elements included
C
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. CGM-MLP natcomm2023 screening graphite train. ColabFit, 2024. https://doi.org/10.60732/85590078
- Downloads last month
- 18