Dataset Viewer
Auto-converted to Parquet
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
C64
C
A
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
[ "C" ]
[ 1 ]
1
64
[ [ 9.483921, 0, 0 ], [ 0, 9.483921, 0 ], [ 0, 0, 9.483921 ] ]
[ [ 1.17796938, 1.12500168, 9.17428046 ], [ 5.24588864, 9.2224493, 1.22073238 ], [ 2.67824032, 1.54900882, 6.56745407 ], [ 6.22647865, 8.55860328, 0.16202331 ], [ 1.6412115, 2.7279171, 6.78622916 ], [ 7.98184811, 6.0493854, 9.42435249 ], [ 0.59487894, 2.07358346, 8.25654988 ], [ 7.00509908, 3.68518615, 4.36168372 ], [ 6.41339725, 4.72042252, 1.31137021 ], [ 2.02137447, 6.317401, 0.64829239 ], [ 4.69089907, 5.62065526, 7.0545767 ], [ 7.61412804, 3.03990017, 8.99241679 ], [ 7.10572349, 3.15326147, 1.08846013 ], [ 1.29773233, 7.8381667, 3.09162547 ], [ 5.87905418, 8.55262841, 8.16950645 ], [ 8.06979251, 3.09209018, 3.54346792 ], [ 3.13057593, 5.73086791, 0.76441352 ], [ 9.08267527, 6.22948506, 0.92562121 ], [ 3.32922614, 2.76808151, 0.94459853 ], [ 6.26468937, 5.04554081, 9.2167874 ], [ 3.84079833, 4.9810217, 1.92075955 ], [ 3.75605001, 4.47927486, 7.46662462 ], [ 6.37983366, 6.97932179, 6.25072904 ], [ 8.90235748, 3.53189754, 6.75097742 ], [ 5.33628938, 8.89750171, 2.54976164 ], [ 5.90671877, 4.83643932, 2.90165305 ], [ 8.40457492, 7.68520054, 1.80650676 ], [ 6.77939125, 6.13516746, 3.59300244 ], [ 3.74478311, 6.11882667, 5.7053372 ], [ 2.72988976, 6.61002739, 4.49284635 ], [ 8.21323681, 3.12761695, 2.14222808 ], [ 0.8674089, 6.69675784, 0.02711453 ], [ 3.88036524, 0.44104026, 4.72102949 ], [ 7.35297879, 7.91087993, 0.81018292 ], [ 2.55991892, 4.38088866, 6.50849253 ], [ 0.47026971, 2.86947411, 6.04898707 ], [ 6.42007393, 8.00525443, 6.81616041 ], [ 1.803121, 7.47720867, 4.30528284 ], [ 4.63744769, 5.25325765, 3.13782165 ], [ 7.42042844, 4.15246842, 6.54060509 ], [ 2.5474286, 0.4956961, 7.83606127 ], [ 3.20410477, 0.74864176, 5.71150174 ], [ 5.46534657, 7.59845112, 8.9247585 ], [ 3.86015501, 8.89699906, 1.32760668 ], [ 5.33902075, 6.26097167, 8.72994928 ], [ 9.20274171, 2.30574036, 2.01123616 ], [ 6.3181123, 5.9456313, 5.15578191 ], [ 7.01095066, 4.74360122, 5.35115068 ], [ 2.64957043, 8.42401696, 8.09424206 ], [ 2.45373694, 3.57870069, 9.27971321 ], [ 0.71826476, 2.35414629, 4.70469817 ], [ 6.84871871, 7.01669792, 2.33555781 ], [ 4.1454598, 6.26260291, 4.2589444 ], [ 9.17076193, 2.38633472, 3.57767642 ], [ 4.6278879, 0.24569046, 3.71922394 ], [ 1.50581904, 3.20617227, 8.13384691 ], [ 0.49879734, 1.29249721, 0.84423968 ], [ 4.22351247, 3.76648232, 1.3856957 ], [ 0.4928035, 9.41416676, 1.54332795 ], [ 3.23585694, 4.65874858, 8.96278902 ], [ 9.01349007, 2.84079473, 8.03361135 ], [ 7.16065436, 4.0929663, 8.32038615 ], [ 1.59053891, 7.91933958, 8.77967348 ], [ 9.44655435, 8.47920389, 2.41109724 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6964493945259390194155985717358121009292632606020942233141280749161583133129502347712158612926763642847622799685687996732222512158705344976585689778840185
1
CP2K
DFT-PBE+D3
null
[ [ -0.469332, 1.995332, -5.295786 ], [ -1.352185, -1.892053, -2.440105 ], [ -3.701088, -1.444759, 6.015395 ], [ 0.603101, 2.399964, 2.566979 ], [ 5.392931, 0.847264, 0.01267 ], [ -0.235074, 1.662787, 2.038803 ], [ 2.54333, -2.053219, 2.960369 ], [ 1.791634, 0.936528, -4.03892 ], [ 0.411776, -5.004842, -2.557397 ], [ -4.284668, 1.963231, -0.813592 ], [ -3.69552, 0.140736, 1.383753 ], [ 2.482427, -0.144951, 1.491099 ], [ 3.412784, 4.840625, -0.185695 ], [ -3.435219, 0.283183, 2.497013 ], [ 2.555584, 1.941844, -5.53616 ], [ -6.714715, 4.201507, 3.601446 ], [ 4.460451, -4.154132, 0.903206 ], [ -0.111113, 2.251774, -2.628948 ], [ 0.137138, 4.318905, -2.014348 ], [ 0.562274, 3.531249, 2.096317 ], [ 0.82711, 2.103099, 0.285036 ], [ -1.992525, 4.231342, 1.126402 ], [ 0.162555, -7.149312, -7.162402 ], [ -4.011566, -0.808271, -0.090461 ], [ -2.362514, 3.789054, 5.191582 ], [ 6.083738, 1.246581, -0.243367 ], [ -0.586791, -3.524544, -0.299124 ], [ -3.389452, 0.27912, -2.019607 ], [ 1.130512, -0.299649, -2.270367 ], [ 6.544248, -1.611469, 3.65658 ], [ -8.841745, 0.725667, -7.305965 ], [ 1.698115, 1.77032, 1.765885 ], [ 2.698825, -1.461713, -3.301577 ], [ -0.704034, -3.240103, 1.136406 ], [ 3.024246, -0.619317, 1.680747 ], [ -0.466001, -0.383118, -7.364862 ], [ -0.740013, 7.855335, 6.956275 ], [ -3.859681, 2.672214, -5.510929 ], [ -5.528932, 3.148455, 0.053155 ], [ 5.422321, -1.977394, 5.511254 ], [ -1.542947, -1.662299, 1.764194 ], [ -0.894738, 1.558448, 0.143664 ], [ -2.515665, -5.841553, 0.548668 ], [ 2.184978, 1.267313, 0.691104 ], [ 0.152524, -4.34199, -2.276131 ], [ 6.544448, -4.058674, -0.095113 ], [ 3.681181, 3.861241, -1.417365 ], [ -1.204941, -2.610739, 0.904524 ], [ -3.528837, 3.412436, 0.50988 ], [ -1.451449, -4.094232, -0.663765 ], [ -3.654208, 0.271208, -0.957083 ], [ 2.75175, 1.233612, 1.687397 ], [ -2.709729, -4.103708, 0.382533 ], [ 9.379094, -3.210426, 3.780919 ], [ 2.484778, -4.00061, -4.819576 ], [ 3.101704, -0.295022, 5.199795 ], [ -1.442572, -5.128955, 8.511222 ], [ -3.108419, -3.24097, -1.070383 ], [ -0.270169, 4.376492, -0.31618 ], [ 2.518691, 0.095766, -1.803474 ], [ -6.071171, 1.240174, 1.680259 ], [ -4.402305, 3.585694, -2.339092 ], [ 0.549339, -1.543249, -0.721802 ], [ 4.026006, -0.168515, -1.09026 ] ]
null
[ [ -0.029177, -0.003286, 0.011269 ], [ -0.003286, -0.037493, -0.009502 ], [ 0.011269, -0.009502, -0.096455 ] ]
true
null
null
-566.381743
null
5.25019
11.492614
{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
MD_4178802015180711158523341
2024-08-16T15:17:15
8891150792555022989276641612571078868586510027674856903265242995387039691666812716870491314095338147908434487740846435426399039137617857986069081431992548
PO_8891150792555022989276641
{"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"}
MD_9321007856532242169222229
null
[ "Amorphous_Bulk", "Amorphous_Carbon_Training_Set_694", "G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_828" ]
[ "DS_taxwl7jo4f8a_0", "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:07
10002506249008320204936971496471788309589160473277711842551586592601031232274189600033167410397671305735730455093516997965342098727252510525838896019254442
CO_1000250624900832020493697
CGM-MLP_natcomm2023_GAP_20
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.
[ "C", "Cu" ]
2
6,178
6,178
400,485
0
6,178
0
6,178
0
6,178
-610.674193
322,139.879783
0
2024-01-12T18:05:32
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9997003633094872, 0.0002996366905127533 ]
MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/b996b7e0
13080048435808369926616504673712039355594112016670053401056446991629712581860863129988650936563782732383834735283550013873920729429116510018161075938492919
DS_qslbmhe4bcgg_0
CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_0
C189
C
A
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 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
189
[ [ 7.14, 0, 0 ], [ 0, 7.14, 0 ], [ 0, 0, 31.42 ] ]
[ [ 0.70000003, 0.03, 2.47000004 ], [ 6.64800002, 3.06899998, 3.07200001 ], [ 5.73099997, 0.367, 4.01900007 ], [ 6.61599997, 1.28399998, 4.91299993 ], [ 3.94000001, 2.34400002, 4.24500004 ], [ 4.86199999, 3.05099997, 5.04500006 ], [ 3.952, 0.49100002, 5.94499988 ], [ 4.82500001, 1.29899998, 6.81899997 ], [ 5.66200001, 2.24699998, 5.91599985 ], [ 3.14699998, 1.315, 8.64199999 ], [ 6.52700001, 3.037, 6.90099988 ], [ 6.72600002, 1.31800002, 8.81299988 ], [ 4.04100002, 2.30400003, 7.66999998 ], [ 4.78500002, 1.35899997, 3.05100014 ], [ 4.92199998, 3.10199999, 8.73699993 ], [ 4.84800002, 4.79300003, 3.27499992 ], [ 6.02500004, 5.438, 2.4749999 ], [ 6.71100003, 6.66000001, 3.16800005 ], [ 5.53400001, 4.00199999, 4.31900011 ], [ 6.56700001, 4.93300001, 5.04299986 ], [ 5.38199998, 2.54899999, 2.4770001 ], [ 3.87000002, 5.70300003, 4.15300008 ], [ 4.72200002, 6.67, 5.02399987 ], [ 4.98400003, 5.03400002, 6.9839999 ], [ 6.67300002, 6.74400003, 6.84500002 ], [ 5.67700001, 4.03300001, 7.87699997 ], [ 6.69, 4.87100003, 8.74899986 ], [ 4.19799999, 3.75700003, 2.35000014 ], [ 3.59100003, 0.77000002, 2.34699985 ], [ 1.267, 6.74999999, 8.71300008 ], [ 0.289, 5.79300002, 7.93300015 ], [ 1.20899999, 1.25099997, 3.02699997 ], [ 2.49099999, 1.75000001, 2.29500006 ], [ 5.717, 0.362, 7.83899999 ], [ 3.12899997, 3.09399998, 3.16500007 ], [ 3.03300003, 1.33699999, 5.09499996 ], [ 0.41500001, 2.12500002, 3.8419999 ], [ 1.22099998, 3.19699997, 4.95499998 ], [ 0.294, 0.56699997, 5.96699985 ], [ 1.262, 1.38999999, 6.86200012 ], [ 2.10800003, 2.35900002, 5.89699986 ], [ 3.07199999, 3.14399997, 7.08899988 ], [ 2.15099997, 0.39699999, 7.83100015 ], [ 5.64799997, 5.89199997, 5.87599999 ], [ 2.14099997, 0.59200003, 4.2360001 ], [ 0.357, 2.21699999, 7.79299986 ], [ 1.33600003, 3.19699997, 8.61299996 ], [ 7.067, 4.50600002, 2.56399988 ], [ 1.10799998, 5.04700003, 3.25100006 ], [ 1.69500001, 6.20500001, 2.42999986 ], [ 2.99899999, 6.78699997, 3.20199995 ], [ 2.09800004, 4.00800002, 3.92000005 ], [ 2.84200003, 4.94499999, 5.01799991 ], [ 0.28000003, 5.83800001, 4.24399994 ], [ 1.12200002, 6.695, 5.16900003 ], [ 0.342, 3.93599997, 6.09400012 ], [ 1.179, 4.86500001, 6.85699994 ], [ 3.96000001, 2.23199999, 11.31199995 ], [ 5.01199997, 3.08899998, 12.1749999 ], [ 2.26999999, 4.05199998, 7.76400014 ], [ 3.09199999, 4.88199999, 8.70700012 ], [ 4.00199999, 5.795, 7.68300001 ], [ 4.86500001, 6.58899999, 8.55799988 ], [ 0.342, 0.41399998, 9.61899986 ], [ 5.868, 2.26300001, 9.57099984 ], [ 6.74999999, 3.19400003, 10.55200011 ], [ 5.80800001, 0.44600003, 11.24600004 ], [ 6.68600003, 1.21099998, 12.21900015 ], [ 2.08899999, 5.75800002, 5.95400014 ], [ 3.94899998, 0.41199999, 9.58099989 ], [ 4.10400003, 0.38000001, 13.11300001 ], [ 5.87900003, 4.11400003, 11.30000003 ], [ 5.89400003, 2.19300002, 13.02299993 ], [ 6.79900003, 3.05399998, 13.89299994 ], [ 5.95999997, 0.44399997, 14.98899992 ], [ 6.783, 1.33399997, 15.91400001 ], [ 4.166, 2.24, 14.94900006 ], [ 4.842, 1.28199999, 10.30000009 ], [ 5.04199996, 3.23999998, 15.76500008 ], [ 4.90800001, 4.94100002, 10.51499992 ], [ 5.79100003, 5.707, 9.72799993 ], [ 1.33899997, 6.62300003, 15.92199985 ], [ 5.13900001, 1.38100002, 14.07300009 ], [ 6.69899997, 4.96100002, 12.21999994 ], [ 3.99699999, 5.88199997, 11.32399988 ], [ 4.91399997, 6.64699999, 12.227 ], [ 5.08200003, 4.98499999, 14.13000006 ], [ 5.72000001, 5.732, 13.183 ], [ 6.72100002, 6.73699998, 14.06000007 ], [ 5.92299999, 3.99300002, 14.90100004 ], [ 6.70800001, 4.86899998, 15.93100011 ], [ 3.97600003, 4.06600002, 9.59799999 ], [ 6.69199999, 6.66300002, 10.43799987 ], [ 3.07099997, 6.55799996, 6.79899988 ], [ 0.42699999, 5.78699999, 15.01399987 ], [ 7.12, 4.57400003, 23.01299993 ], [ 3.09800002, 3.15800001, 10.50700007 ], [ 2.17500001, 0.53600001, 11.46300007 ], [ 3.19199997, 1.33600003, 12.32100015 ], [ 0.45100003, 2.15000001, 11.42800008 ], [ 1.30399998, 3.11, 12.25799991 ], [ 0.41100003, 0.32500002, 12.98600005 ], [ 1.47400002, 1.32100003, 14.05499989 ], [ 2.42700003, 2.16599997, 13.27600006 ], [ 4.13199997, 2.162, 22.36800012 ], [ 3.14899997, 3.01800003, 14.24599987 ], [ 3.25699996, 1.36399997, 15.863 ], [ 0.56400002, 2.13399999, 14.86399985 ], [ 1.41999999, 3.18400003, 15.93499988 ], [ 0.39399998, 3.87299997, 9.56100011 ], [ 1.47400002, 4.86399998, 10.47800004 ], [ 2.25600002, 5.86199998, 9.55100007 ], [ 3.125, 6.73499999, 10.41100003 ], [ 2.23800001, 4.01199999, 11.44400009 ], [ 2.974, 5.12099999, 12.22100003 ], [ 2.16800002, 2.29600002, 9.53999993 ], [ 0.48999999, 5.79199999, 11.19399994 ], [ 1.365, 6.63599997, 12.18000008 ], [ 0.45800001, 3.92300003, 13.06900007 ], [ 2.16599997, 5.81300001, 13.10400006 ], [ 3.1, 6.675, 13.96500012 ], [ 2.19699999, 3.985, 14.95300014 ], [ 3.16199998, 4.85300002, 15.93000001 ], [ 4.12499998, 5.775, 14.94000011 ], [ 5.05999998, 6.71300001, 15.74099991 ], [ 0.52499999, 0.33300003, 16.75699986 ], [ 5.87199997, 2.22300002, 16.63999995 ], [ 6.85799999, 3.14399997, 17.73599993 ], [ 2.35499998, 0.37800003, 14.98700004 ], [ 5.91199997, 0.382, 18.46800016 ], [ 4.05300001, 2.31100002, 18.59100003 ], [ 4.96400003, 3.10300002, 19.44099995 ], [ 3.93599997, 0.52900003, 20.24800003 ], [ 4.90300002, 1.37300001, 21.02900005 ], [ 5.80800001, 2.16599997, 20.32500008 ], [ 6.72, 3.06599997, 21.18500004 ], [ 5.86600002, 0.55100001, 22.25199999 ], [ 6.47400001, 1.75000001, 22.84099994 ], [ 1.28899998, 4.80399999, 14.12599998 ], [ 6.78499999, 1.27800002, 19.44300015 ], [ 4.89199999, 1.30199999, 17.71699994 ], [ 5.32399998, 2.67, 22.934 ], [ 5.13500004, 4.87699999, 17.68099985 ], [ 5.85699998, 5.85900003, 16.74300005 ], [ 6.73999999, 6.61599997, 17.61400016 ], [ 6.01499997, 4.08900003, 18.59100003 ], [ 6.76900003, 4.92300001, 19.61200016 ], [ 3.97899998, 5.78800002, 18.67700003 ], [ 4.95499999, 6.67800002, 19.39800011 ], [ 5.00999998, 5.04199996, 21.62299987 ], [ 5.75699999, 5.85100002, 20.38500002 ], [ 6.83200003, 6.72800001, 21.30000007 ], [ 0.52199997, 2.25699998, 18.58099999 ], [ 1.30899998, 3.06500001, 19.42799992 ], [ 4.09999999, 4.10699997, 16.87100011 ], [ 4.04399997, 0.36599997, 16.7690001 ], [ 1.78399997, 6.35199997, 22.94400004 ], [ 0.60799999, 5.77, 22.15700005 ], [ 1.31100003, 1.423, 17.5210001 ], [ 2.35199997, 2.40999997, 16.76699991 ], [ 3.23699997, 3.286, 17.68199995 ], [ 2.24699998, 0.57699996, 18.49600009 ], [ 3.21600001, 1.453, 19.40100009 ], [ 5.79199999, 3.99300002, 22.1990001 ], [ 4.03300001, 5.95900002, 22.2340001 ], [ 0.59200003, 0.50600002, 20.45300013 ], [ 2.36499998, 4.06999999, 18.55799992 ], [ 2.29100002, 2.15399998, 20.43000006 ], [ 3.012, 2.944, 21.67399987 ], [ 2.32400003, 0.352, 22.27299986 ], [ 3.61999999, 0.90399997, 22.98699988 ], [ 0.508, 2.24300001, 22.25900005 ], [ 0.98699997, 3.52699999, 23.01500013 ], [ 0.54499998, 4.09199997, 16.80599998 ], [ 1.46299999, 4.98400003, 17.78800003 ], [ 2.25699998, 5.80300001, 16.87199989 ], [ 1.315, 1.29399998, 10.43599998 ], [ 1.43600001, 1.26399998, 21.37100016 ], [ 3.14300001, 4.96400003, 19.50099989 ], [ 0.49400004, 5.75500001, 18.5790001 ], [ 1.34100003, 6.67, 19.50300009 ], [ 0.49300001, 4.01600003, 20.34299997 ], [ 1.45400002, 4.89699999, 21.14700006 ], [ 2.22100003, 5.79399997, 20.33400002 ], [ 3.14699998, 6.78900003, 21.20100005 ], [ 2.13800003, 4.01, 22.20599985 ], [ 2.77199997, 5.32300002, 22.87400005 ], [ 3.12199999, 6.71899997, 17.69000011 ], [ 4.72700001, 7.04300003, 22.92200007 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10465585949990607556230824479768506085548355366140989965783794470693394906205694671495223347234543271418178862101403775788776347424022360275243182629349881
1
CP2K
DFT-PBE+D3
null
[ [ 1.347832, 0.121198, -1.075288 ], [ -2.707131, 1.403066, -2.252231 ], [ -1.669468, 2.088122, -1.288076 ], [ -0.752052, 1.467526, -0.225556 ], [ -2.241757, -2.518117, 0.071326 ], [ -0.441589, 0.158864, -0.753924 ], [ -2.577049, -3.123014, -0.449008 ], [ 1.344215, 1.367487, 1.052887 ], [ 1.727162, -2.001176, 1.177183 ], [ -2.696319, 0.772947, 0.192177 ], [ 1.779488, 1.941982, 0.285209 ], [ -2.999526, 1.346077, -4.906908 ], [ -0.648032, -2.997925, 4.257736 ], [ 1.301097, -0.159822, 0.695187 ], [ -1.558187, 1.566971, -1.458193 ], [ -1.397769, 1.507459, -1.826551 ], [ 1.013254, -0.592547, 1.860109 ], [ -4.677531, -2.043341, 1.523623 ], [ 3.710391, 2.368047, 1.069051 ], [ -2.162982, -1.431776, 3.040568 ], [ 0.177804, 1.887538, -0.682758 ], [ -0.513594, 2.313366, -1.50196 ], [ 2.212312, 0.996961, -1.910884 ], [ -0.919105, -1.667937, -1.203755 ], [ -3.953515, -0.082572, 2.453336 ], [ 3.312614, 0.550236, -3.273057 ], [ -2.883014, -1.544071, 1.846739 ], [ 2.070134, -2.423206, 1.602347 ], [ -1.644059, 1.036075, 1.876992 ], [ -0.343187, -3.115462, 0.078566 ], [ 4.507558, 0.982679, -5.909427 ], [ 5.119175, 0.276299, 0.324557 ], [ 2.1077, 1.325113, 2.393042 ], [ 1.860421, 3.32926, -2.964887 ], [ -1.709641, -1.002248, -1.179176 ], [ 0.269947, 4.351484, 0.207161 ], [ -3.431445, 3.546788, 3.896152 ], [ 0.668494, -2.935821, -0.477047 ], [ 2.321157, -3.003027, 0.370169 ], [ -0.723161, 0.0822, -0.007602 ], [ 2.733916, -2.058601, 2.467686 ], [ -1.20875, -1.162321, -6.506457 ], [ 1.505459, 2.143439, -3.848825 ], [ 2.472331, -3.530457, 3.425696 ], [ -0.986109, -5.456292, -1.196544 ], [ 1.642086, -0.297943, -0.378504 ], [ -2.243118, -3.785778, 1.813502 ], [ -1.876527, -3.475279, -0.30771 ], [ 2.13436, -1.32272, -2.149621 ], [ 1.325153, 0.30721, 2.331992 ], [ -2.123623, -0.681526, -0.553627 ], [ -0.867501, 1.884358, 3.505767 ], [ 1.730069, -0.689544, -5.429023 ], [ 1.70058, -0.411736, 1.390989 ], [ 3.054084, 2.291366, -2.255744 ], [ -2.053509, 1.82927, -5.118103 ], [ 2.990603, 1.102626, 3.013518 ], [ 2.852543, 0.346802, 1.508663 ], [ -0.269345, -1.500721, -1.148803 ], [ -3.38371, 1.097326, 1.62346 ], [ 1.068985, 3.238245, -1.945989 ], [ -1.688385, -1.999483, 1.909291 ], [ -0.417035, 2.11287, 5.473012 ], [ 4.701547, 0.603667, -0.868567 ], [ -3.271666, -1.141575, 1.50525 ], [ -1.587358, -4.820132, -1.847833 ], [ -1.404957, -1.781277, 2.657374 ], [ 0.477206, 2.77031, -2.387089 ], [ -0.90552, -0.126987, 1.052744 ], [ 1.734, 0.972796, -4.629432 ], [ -0.901599, 2.097352, 1.319015 ], [ -3.362452, -2.382446, 4.066383 ], [ -1.516286, 0.483605, 2.753423 ], [ -1.368581, -0.298574, 3.634679 ], [ -1.647914, 2.276409, -2.124715 ], [ 0.961332, -1.955836, -3.562125 ], [ 0.496492, 0.954023, 0.499942 ], [ 3.024257, 2.249654, 5.112741 ], [ -1.819779, -4.849592, 3.377173 ], [ -2.31264, -1.465679, -0.190008 ], [ 0.449819, 2.806833, -7.216862 ], [ 3.258361, 0.316512, -2.089319 ], [ -4.764328, -1.684241, -1.131403 ], [ 1.209654, -1.449771, 0.330588 ], [ -0.862485, -2.579686, 2.08418 ], [ 0.107887, 1.54474, -0.171051 ], [ -1.923886, -2.405267, 1.702684 ], [ 4.453056, 2.986829, -3.652069 ], [ 1.869944, -2.780339, -0.713442 ], [ -0.584743, 1.102866, -0.643505 ], [ 2.345809, 1.723956, -2.002835 ], [ 1.161557, -2.311948, 1.067793 ], [ -1.311827, -0.410786, 0.571485 ], [ -1.300559, 4.058645, 1.725475 ], [ 1.23363, -1.289437, -1.477176 ], [ 0.424344, -1.301426, -2.173525 ], [ -0.358516, -0.406447, -0.66552 ], [ 2.875746, -2.742499, -3.784718 ], [ -0.018977, -0.021429, -1.716796 ], [ 0.439076, 2.054938, -2.458809 ], [ 4.066668, -1.764143, 0.057913 ], [ 1.547222, 0.953982, 5.05935 ], [ -1.004122, -2.519925, 0.358117 ], [ -2.92389, 2.521373, -1.60311 ], [ -2.809312, -0.912142, -1.926923 ], [ -1.244428, -0.121491, -2.970361 ], [ -0.976133, -1.057326, 0.768311 ], [ -1.38394, 2.634896, 3.025891 ], [ -1.306033, -0.590725, -2.770632 ], [ 4.539216, 5.802544, -0.581313 ], [ -4.802303, 1.290101, -1.965457 ], [ -0.957623, -2.253182, 0.666551 ], [ -1.112464, 0.248518, 2.599619 ], [ 0.851081, 0.478118, -0.830576 ], [ 2.79287, -4.240449, -3.299393 ], [ 1.910946, -2.211918, 0.117331 ], [ 0.66446, -0.665884, 5.320244 ], [ -3.191235, 2.307741, 0.045702 ], [ -0.04943, 4.121792, 2.435244 ], [ 0.338635, -0.33245, 3.634761 ], [ 3.21045, -0.48811, 3.061598 ], [ 4.23991, 0.410421, 1.699246 ], [ 0.756613, 3.816282, -0.788143 ], [ -2.405774, -0.616095, -0.775498 ], [ -3.798565, -0.881436, 4.607147 ], [ -1.617802, 5.059443, 0.247155 ], [ -0.190791, 2.043446, 4.909876 ], [ -2.618644, 0.925008, -2.462703 ], [ -2.448398, 1.705337, -0.775388 ], [ -2.107007, 1.350452, 3.243332 ], [ 1.395902, 0.810971, -1.29451 ], [ 2.699433, 1.068868, -1.481414 ], [ 4.590437, -1.741559, 0.977147 ], [ -0.353574, -2.027029, 4.464126 ], [ 1.484928, 3.172088, -2.349622 ], [ 0.2272, 2.197015, -0.177904 ], [ 0.787534, -2.065292, -2.707691 ], [ -5.436686, -1.075622, 1.254061 ], [ 0.644636, 2.984624, -3.365206 ], [ 0.094696, 1.031502, -0.230384 ], [ 2.879015, 0.617721, -3.706285 ], [ 3.399858, 2.666216, 0.097214 ], [ -5.208245, 3.123038, 0.169919 ], [ -0.28727, -3.821298, -0.577436 ], [ 1.955529, 1.881577, 1.433469 ], [ -4.35701, -2.851451, 1.190494 ], [ -1.9024, 0.79921, -4.301952 ], [ 3.802119, 0.671029, -2.622186 ], [ -1.32211, 0.830029, 1.91528 ], [ 0.732846, 1.21524, -3.505038 ], [ 2.849239, -1.713193, 3.368127 ], [ -2.14935, 0.50947, 2.757743 ], [ -1.877076, -3.109369, -2.512144 ], [ 5.197288, 2.811984, 3.257662 ], [ 2.878018, -1.210251, -4.179112 ], [ 1.445609, 3.061278, -0.133035 ], [ -0.454283, -3.192044, -0.431093 ], [ -1.046197, -1.343124, 1.072516 ], [ 4.252487, -1.584559, 4.728601 ], [ -1.031004, -4.297289, -0.696867 ], [ -0.40741, -4.43822, 0.576718 ], [ 0.348254, -2.033083, 0.702097 ], [ -4.915902, -1.797995, 0.97965 ], [ 2.662132, -2.100579, 2.472113 ], [ -0.775435, -2.780679, -0.690455 ], [ -3.537681, -3.672762, -1.945121 ], [ -2.011097, -0.560061, 3.435639 ], [ 0.281818, 3.445277, 1.197898 ], [ 0.510602, -0.055497, -1.910144 ], [ 2.559756, 2.278873, -0.587497 ], [ 1.481962, -0.938267, -0.169108 ], [ 0.236907, 2.301662, -0.569292 ], [ -1.432935, 0.645057, -1.76898 ], [ -0.158604, -2.18003, 0.890434 ], [ -2.276766, -2.701757, -2.755947 ], [ 0.945419, 0.267005, -2.704568 ], [ -0.436685, 2.634282, 2.478147 ], [ 0.144677, 2.262503, 2.053005 ], [ -0.499805, -0.970291, -1.750153 ], [ -0.607655, 2.658528, 2.596778 ], [ 0.99849, 3.327573, -2.249229 ], [ 0.635059, -1.618404, 0.339448 ], [ -3.641594, -1.943006, 1.547051 ], [ 3.889889, 0.939758, 0.239049 ], [ -0.020655, -2.218721, -2.115417 ], [ 2.941181, 2.406057, 1.548664 ], [ -0.038632, 0.561491, 1.282764 ], [ 0.87868, -0.246517, -0.551855 ], [ -3.853046, 3.234546, 1.408875 ] ]
null
[ [ 0.031751, 0.030191, -0.035963 ], [ 0.030191, 0.034647, -0.001134 ], [ -0.035963, -0.001134, -0.028639 ] ]
true
null
null
-1,914.406951
null
3.742926
7.756529
{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
MD_4178802015180711158523341
2024-08-16T15:24:10
430123424225649487923002376301686776749827759120971893365316828681006476886602613872446437679429884583716108395877495581450770168994706703515624687184586
PO_4301234242256494879230023
{"config_type": "Surfaces", "hash": "6245216401569925293685232334589394062510256869334743914640039563920954603535820268857743820977918862178880609373714384533715302441919421214280366424268207", "id": "MD_6245216401569925293685232"}
MD_6245216401569925293685232
null
[ "Surfaces", "G_A_P_-_2_0_Training_Dataset_Surfaces__Surfaces_207" ]
[ "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:08
10023494691593569920773151392510320699312146242650857860463897463962165503713497000658120329245292530255136104566201163172063516566666216714892430544265670
CO_1002349469159356992077315
CGM-MLP_natcomm2023_GAP_20
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.
[ "C", "Cu" ]
2
6,178
6,178
400,485
0
6,178
0
6,178
0
6,178
-610.674193
322,139.879783
0
2024-01-12T18:05:32
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9997003633094872, 0.0002996366905127533 ]
MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/b996b7e0
13080048435808369926616504673712039355594112016670053401056446991629712581860863129988650936563782732383834735283550013873920729429116510018161075938492919
DS_qslbmhe4bcgg_0
CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_0
C27
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 ]
[ "C" ]
[ 1 ]
1
27
[ [ 5.407371, 0, 0 ], [ 0, 5.407371, 0 ], [ 0, 0, 5.407371 ] ]
[ [ 1.2105157, 2.02568769, 5.31803582 ], [ 1.66092808, 2.17593691, 2.38906303 ], [ 0.01589767, 5.25936585, 3.1172899 ], [ 3.82024272, 3.1646044, 0.53517832 ], [ 2.37850784, 1.89385058, 4.6227128 ], [ 2.21329643, 4.78296024, 1.74481262 ], [ 3.2499273, 2.07202346, 1.45622123 ], [ 3.13397705, 0.165644, 2.71301862 ], [ 4.96226866, 3.96406798, 0.70853864 ], [ 5.20304267, 0.85066057, 1.7218367 ], [ 4.8381695, 5.38628766, 0.67171985 ], [ 0.52251967, 3.08168236, 1.88920565 ], [ 2.95919459, 3.44127794, 4.63625286 ], [ 0.93954153, 1.6991636, 1.34141734 ], [ 1.43544071, 4.97141253, 4.95089696 ], [ 5.02995273, 2.44005994, 3.02307187 ], [ 0.91560309, 0.44766002, 4.06460723 ], [ 4.16581158, 1.43872839, 2.39391884 ], [ 3.87664701, 3.5804853, 3.57387749 ], [ 1.2396398, 3.7039518, 5.04964637 ], [ 2.21110645, 0.91577072, 3.4311986 ], [ 4.1038377, 5.05780609, 3.64361636 ], [ 2.06431795, 0.01999646, 0.58525599 ], [ 4.26171131, 0.64795986, 4.91078508 ], [ 0.95446587, 4.36528409, 2.58801643 ], [ 5.24244618, 1.72322099, 4.32160875 ], [ 3.09418961, 1.02027898, 0.30139064 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11455456623879156126266398573417480739409969998670455421861165127862035888344773058847234614631136096807491518408718458270318726594873958437444805734775271
1
CP2K
DFT-PBE+D3
null
[ [ -8.521383, 4.678916, -2.361116 ], [ 8.584092, -3.737916, -2.501913 ], [ 3.615243, 0.641286, -4.430246 ], [ -3.121826, 1.830825, 0.155269 ], [ 4.811481, -1.639335, 1.28246 ], [ -0.61629, 0.569593, 5.4558 ], [ 0.711616, 0.248476, -3.075981 ], [ 0.500126, 1.886313, 1.077112 ], [ -1.605867, -0.281331, 2.575269 ], [ 2.741483, -4.085126, 0.828553 ], [ -0.068957, -4.088436, -1.557426 ], [ -4.721962, 1.538892, 5.357179 ], [ -1.949189, -8.300822, 5.232036 ], [ -3.062985, -0.161187, -3.220075 ], [ -0.793467, 2.777857, 0.536768 ], [ -6.108952, 3.117059, 5.142129 ], [ -1.66567, 2.170206, -5.084742 ], [ -4.531298, 3.23974, -4.732451 ], [ 3.323083, 1.456266, -0.038429 ], [ 3.950019, -6.53982, -3.1424 ], [ -6.399408, 8.169201, 2.580198 ], [ 1.987612, -3.082184, 0.283083 ], [ 5.276017, 2.532552, 1.017375 ], [ 1.510235, -1.500601, 0.332482 ], [ 3.626736, -3.329661, -3.088469 ], [ 5.567457, -2.205468, 3.452909 ], [ -3.06039, 3.997467, -2.095463 ] ]
null
[ [ 0.063527, -0.003092, 0.006719 ], [ -0.003092, 0.063046, 0.019103 ], [ 0.006719, 0.019103, 0.042011 ] ]
true
null
null
-241.45094
null
5.797248
10.693254
{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
MD_4178802015180711158523341
2024-08-16T14:50:58
8727583793781141610375928690191629221382430312583908863700629596749051791211619201367527494798519897666455807027755484768916941174243323122850805816589148
PO_8727583793781141610375928
{"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"}
MD_9321007856532242169222229
null
[ "Amorphous_Bulk", "Amorphous_Carbon_Training_Set_1585", "G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_1891" ]
[ "DS_taxwl7jo4f8a_0", "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:02
10045722775876308801517564379701228019061081587464589283388419837387936610265622714227617708209231309542643690024671228083049178404803261034782478009073531
CO_1004572277587630880151756
CGM-MLP_natcomm2023_GAP_20
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.
[ "C", "Cu" ]
2
6,178
6,178
400,485
0
6,178
0
6,178
0
6,178
-610.674193
322,139.879783
0
2024-01-12T18:05:32
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9997003633094872, 0.0002996366905127533 ]
MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/b996b7e0
13080048435808369926616504673712039355594112016670053401056446991629712581860863129988650936563782732383834735283550013873920729429116510018161075938492919
DS_qslbmhe4bcgg_0
CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_0
C36
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 ]
[ "C" ]
[ 1 ]
1
36
[ [ 6.189985, 0, 0 ], [ 0, 6.189985, 0 ], [ 0, 0, 8.253314 ] ]
[ [ 3.60504726, 3.53398624, 2.17420352 ], [ 0.1615029, 5.55141996, 3.93080586 ], [ 3.93645287, 4.8081637, 5.24962766 ], [ 5.11755153, 0.91502215, 4.35653655 ], [ 1.45280805, 1.34939816, 4.69827327 ], [ 0.82170813, 3.46610067, 1.77010476 ], [ 4.70030321, 3.88084205, 6.48416662 ], [ 5.10294316, 5.71745393, 4.59553602 ], [ 1.68305692, 5.5190092, 0.52665222 ], [ 2.02587067, 3.97037399, 3.91836811 ], [ 0.79250997, 4.16465905, 4.32314365 ], [ 3.76247096, 1.24011397, 5.19216809 ], [ 2.12627223, 3.65684506, 7.32975166 ], [ 2.80273855, 5.67113427, 8.12521431 ], [ 5.9459077, 2.24109026, 1.46657263 ], [ 0.28605778, 2.02604399, 6.55627583 ], [ 2.21501804, 3.9123305, 2.39710077 ], [ 5.89589262, 1.65561053, 3.5319397 ], [ 1.44844411, 1.16564846, 6.07735252 ], [ 4.13024892, 1.16322817, 7.15867696 ], [ 3.54195894, 3.57496394, 7.54532822 ], [ 4.28673793, 3.86191307, 3.36518974 ], [ 3.7172655, 0.42367971, 7.98306749 ], [ 6.12812848, 3.2934558, 6.43674308 ], [ 6.13434322, 6.02666225, 1.0448613 ], [ 5.56086587, 4.72186293, 1.04005787 ], [ 0.41928482, 3.99757278, 0.42183513 ], [ 1.01519468, 3.72515773, 7.44523203 ], [ 5.81474192, 3.17451524, 3.60967766 ], [ 0.93022476, 0.35259393, 0.3007095 ], [ 4.19233447, 4.12103822, 0.88029847 ], [ 0.69640426, 0.7236402, 3.62091868 ], [ 5.26978802, 1.93229048, 7.37075412 ], [ 0.01757956, 0.90896835, 2.20418781 ], [ 3.20836827, 4.16319821, 4.22820578 ], [ 2.47371609, 0.80974908, 5.32676314 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
479770716382074770025176273305970252446740496189072652103922380505716692277624364493707877619804358869774585779264490153165830152840763067104604003449216
1
CP2K
DFT-PBE+D3
null
[ [ -0.223581, 3.535713, -4.117228 ], [ 1.02461, -4.824087, 3.394077 ], [ 5.963361, 0.227271, 3.66479 ], [ -12.919053, -0.781442, 7.000337 ], [ -0.114012, -2.163195, -4.266118 ], [ -0.580321, -3.16703, -2.335751 ], [ -3.99724, 2.419711, -1.196816 ], [ -0.286171, 1.305045, -1.618554 ], [ -0.374053, -3.178095, 0.874569 ], [ -2.085703, -2.687373, -6.804735 ], [ -9.387415, 2.027604, -1.710168 ], [ 3.324969, -1.014689, 1.951391 ], [ 24.645505, -2.810284, -2.990692 ], [ 6.39918, -0.422912, 1.87701 ], [ 5.275678, 0.182438, -0.533184 ], [ 1.105646, -7.815126, 1.027561 ], [ -4.439758, -4.365172, 0.083126 ], [ -6.115895, 2.771498, 0.06761 ], [ -8.836622, 4.031156, 3.885895 ], [ 6.501248, 6.43813, -8.359467 ], [ 1.764238, 3.360381, 0.645682 ], [ 2.109286, -3.41388, -3.057974 ], [ -5.938197, -7.122105, 5.245569 ], [ -3.990176, 5.691034, -0.73146 ], [ -5.069274, 2.370336, 5.711145 ], [ -2.578748, -0.95511, -2.676129 ], [ 2.691439, 1.03432, 3.602949 ], [ -18.626171, 1.39474, 1.368742 ], [ 1.052056, 3.780217, 1.068584 ], [ -1.922899, 4.186152, -2.676632 ], [ -0.867099, -1.215254, 0.129262 ], [ 5.765183, -1.32927, -1.801297 ], [ 2.864163, -1.579157, 0.018204 ], [ -0.773514, 2.130903, -2.749 ], [ 9.598471, 1.895579, 6.11227 ], [ 9.088903, 0.050144, -0.171411 ] ]
null
[ [ 0.052358, -0.01402, -0.01706 ], [ -0.01402, 0.023155, 0.002588 ], [ -0.01706, 0.002588, 0.024343 ] ]
true
null
null
-316.400617
null
7.235221
24.984852
{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
MD_4178802015180711158523341
2024-08-16T14:48:53
3590690405233075893001972670158691654554697332675598495421380950990770489824987493183177157273761328005504528791293296353996896429047170528613557978303120
PO_3590690405233075893001972
{"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"}
MD_9321007856532242169222229
null
[ "Amorphous_Bulk", "Amorphous_Carbon_Training_Set_1298", "G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_1550" ]
[ "DS_taxwl7jo4f8a_0", "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:02
10094832385791420719451057191910006947812438108237958545117307549561217066904117961078439287031161636084234226735150686273673233646413627651956128093930777
CO_1009483238579142071945105
CGM-MLP_natcomm2023_GAP_20
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.
[ "C", "Cu" ]
2
6,178
6,178
400,485
0
6,178
0
6,178
0
6,178
-610.674193
322,139.879783
0
2024-01-12T18:05:32
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9997003633094872, 0.0002996366905127533 ]
MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/b996b7e0
13080048435808369926616504673712039355594112016670053401056446991629712581860863129988650936563782732383834735283550013873920729429116510018161075938492919
DS_qslbmhe4bcgg_0
CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_0
C64
C
A
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
[ "C" ]
[ 1 ]
1
64
[ [ 7.329211, 0, 0 ], [ 0, 7.329211, 0 ], [ 0, 0, 7.329211 ] ]
[ [ 2.12393938, 3.70104634, 2.65742532 ], [ 1.163952, 2.27876164, 0.59505131 ], [ 2.15017796, 1.80608616, 7.1073338 ], [ 0.77371549, 4.51627448, 1.05391122 ], [ 4.58821068, 3.70686573, 6.34444355 ], [ 6.67488103, 7.16400325, 0.48269451 ], [ 3.40069527, 5.80381163, 1.22549538 ], [ 5.45538094, 4.7973204, 4.16370278 ], [ 0.74576188, 1.51450083, 4.31192142 ], [ 3.0474273, 4.93680995, 2.54007733 ], [ 3.56010561, 4.56662616, 6.2888808 ], [ 3.21897481, 1.57848484, 3.1535616 ], [ 5.3615817, 3.78352928, 3.1109569 ], [ 4.28689949, 4.10676947, 2.13099742 ], [ 0.41802155, 7.28137324, 1.90820406 ], [ 1.64433048, 6.57206686, 6.71549952 ], [ 0.87441152, 3.57516714, 4.76887573 ], [ 4.21578415, 5.36661687, 4.62584618 ], [ 0.48611725, 4.47568531, 5.91986969 ], [ 2.71410944, 2.13580538, 5.97085901 ], [ 3.89326955, 1.01625374, 5.7986592 ], [ 4.40839582, 5.90133411, 5.83609681 ], [ 0.29758795, 5.84655559, 1.97970051 ], [ 5.76796446, 5.36946793, 6.42827507 ], [ 7.19885365, 2.43471992, 0.44777082 ], [ 2.72354214, 0.88382955, 1.04045479 ], [ 4.80182054, 5.57879752, 1.51279313 ], [ 5.88796563, 4.85323495, 0.41561024 ], [ 6.77067382, 3.30005054, 2.71790597 ], [ 6.91992587, 3.64171637, 1.0454753 ], [ 4.29685989, 2.93704205, 1.25962752 ], [ 4.71736604, 2.67807171, 7.30909965 ], [ 4.90140986, 0.19665739, 3.58266492 ], [ 1.92977393, 3.42199396, 1.32015947 ], [ 7.00451962, 5.63912426, 5.65159125 ], [ 2.92788787, 6.98528777, 0.13934296 ], [ 6.60318669, 0.70454972, 2.65956545 ], [ 5.44489284, 0.45087107, 0.50854463 ], [ 6.97929248, 1.89633807, 3.28281224 ], [ 0.70723222, 4.08516296, 3.22922105 ], [ 0.12922865, 6.92420613, 6.44853301 ], [ 5.33975531, 2.46907926, 4.16317508 ], [ 2.75464731, 4.35124263, 0.18668966 ], [ 1.92700349, 0.71039843, 3.21830053 ], [ 3.22671446, 5.68300425, 3.69094668 ], [ 6.67990154, 5.84075818, 4.24591454 ], [ 3.5685342, 7.08963375, 6.20013139 ], [ 5.56015934, 3.49692781, 5.18140037 ], [ 0.56499422, 5.5801974, 3.44931726 ], [ 2.33493271, 6.79242692, 5.37763267 ], [ 5.19709222, 1.58396709, 6.68477546 ], [ 4.19626647, 1.33011987, 4.24475653 ], [ 6.34898033, 7.25223963, 4.02477759 ], [ 2.00659872, 2.38319557, 4.84981954 ], [ 6.29642989, 5.78872079, 1.33866573 ], [ 2.02338994, 6.47030076, 4.13672396 ], [ 5.12446706, 0.81630553, 1.74446949 ], [ 3.87211012, 1.69086364, 1.85991922 ], [ 1.56837053, 0.67971836, 1.80879064 ], [ 6.72061531, 2.01020469, 6.41581541 ], [ 6.95198384, 0.61972144, 5.43351057 ], [ 1.30344887, 4.81897089, 7.11841556 ], [ 6.96234734, 3.26851295, 5.57489838 ], [ 2.7147764, 2.89920867, 3.74935317 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1283139774551609097263126818348639851559704551275251853329698435271020669756021200843605792028014212374136421285375271064228345615748189058765203122723507
1
CP2K
DFT-PBE+D3
null
[ [ -2.699593, 1.818388, 5.432286 ], [ 1.518337, 1.981099, 1.975822 ], [ 1.266701, -2.285524, 3.099759 ], [ 0.200916, 0.597802, 1.020267 ], [ 3.183082, -2.7558, -1.55679 ], [ 2.76677, -4.036396, -0.121671 ], [ -1.94894, -0.846853, -3.944516 ], [ 0.707037, -2.3122, 1.171528 ], [ 2.884021, -3.853565, -1.507359 ], [ 1.495542, -1.269452, -2.068061 ], [ 0.941289, 0.073924, 2.230453 ], [ -1.132478, 2.686646, 4.705997 ], [ 0.514597, -2.938365, 1.043856 ], [ 4.098692, 2.75825, 0.125276 ], [ -4.845544, 1.410153, -6.371817 ], [ -2.480809, -1.472723, -2.307695 ], [ -0.746725, 0.472123, 0.461347 ], [ -0.642889, 0.256347, -7.475899 ], [ 2.039881, -1.968317, 0.062159 ], [ 2.113206, -5.882685, 2.774643 ], [ 3.864059, 8.431691, -4.355732 ], [ 0.066012, -0.256626, 7.089574 ], [ 0.909605, -1.81034, 2.206507 ], [ -1.707911, 1.442082, -0.648621 ], [ 0.368092, -2.453238, -3.779306 ], [ 2.412954, 0.69812, -6.429682 ], [ 2.46444, -5.135532, -1.28929 ], [ 0.342095, -1.454867, 0.456559 ], [ 1.43841, 2.605793, -3.174547 ], [ -3.415665, 3.404614, 2.052827 ], [ -1.099748, -0.697401, -0.74268 ], [ -2.659424, 5.671215, 1.880275 ], [ 0.6252, -2.297224, 0.601158 ], [ -2.878356, 1.519651, -4.558952 ], [ -1.918002, 0.878087, 2.515481 ], [ -1.794267, -1.705734, 6.844427 ], [ 0.275124, -1.446076, 1.258468 ], [ 0.464846, 3.178345, -3.376598 ], [ -1.376332, 4.15868, 2.451063 ], [ 1.15293, -1.321409, 7.216918 ], [ -0.602125, -0.106692, 0.893184 ], [ -1.933949, -0.368963, -3.023832 ], [ -3.354458, 3.810535, -1.512719 ], [ -0.561415, 1.294409, -0.312884 ], [ -0.175919, 1.479269, 2.656886 ], [ -0.243299, -0.600145, -0.496949 ], [ 0.990564, -3.990083, -3.258203 ], [ 1.496043, 3.400321, -0.29161 ], [ 0.417409, -2.121561, -1.119805 ], [ -2.815505, -1.288345, 7.003962 ], [ -0.112636, -5.02011, 1.412906 ], [ 4.750733, -2.101404, -0.720094 ], [ -4.630774, 1.347076, 1.337925 ], [ -8.181095, 6.053543, -3.416751 ], [ -1.202072, 5.283156, -0.202148 ], [ -0.075086, -2.240801, -5.1025 ], [ -0.499102, -0.041371, 5.059166 ], [ -0.279383, -3.850033, -0.338973 ], [ 1.137161, 0.529987, 4.944409 ], [ -2.277617, -1.717026, -2.370102 ], [ 5.456703, 3.359939, -1.495225 ], [ 3.585692, 3.40837, -2.518567 ], [ -0.167123, -0.424422, 2.077376 ], [ 2.492402, -1.902138, -4.163654 ] ]
null
[ [ 0.050483, -0.029482, -0.013073 ], [ -0.029482, 0.073302, 0.026951 ], [ -0.013073, 0.026951, 0.068136 ] ]
true
null
null
-608.743017
null
4.544662
10.73545
{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
MD_4178802015180711158523341
2024-08-16T14:11:44
7959138975992138147859245926996569271621197783490932690597998038914032515526343287795523023121961661053775335982402861881614535434040838727453866067399003
PO_7959138975992138147859245
{"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"}
MD_9321007856532242169222229
null
[ "Amorphous_Bulk", "Amorphous_Carbon_Testing_Set_445", "G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_2753" ]
[ "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_wt0m3lxcdy52_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:05
10105045988694970390422481267642511282605825954613075344095075409481013729322780199776708092219874128194745358549477142754028656661623893905514753701050606
CO_1010504598869497039042248
CGM-MLP_natcomm2023_GAP_20
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.
[ "C", "Cu" ]
2
6,178
6,178
400,485
0
6,178
0
6,178
0
6,178
-610.674193
322,139.879783
0
2024-01-12T18:05:32
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9997003633094872, 0.0002996366905127533 ]
MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/b996b7e0
13080048435808369926616504673712039355594112016670053401056446991629712581860863129988650936563782732383834735283550013873920729429116510018161075938492919
DS_qslbmhe4bcgg_0
CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_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
[ [ 10.773, 0, 0 ], [ 0, 10.773, 0 ], [ 0, 0, 10.773 ] ]
[ [ 7.05699995, 4.56399998, 7.61299997 ], [ 6.00599996, 6.78999998, 6.90999999 ], [ 4.656, 4.325, 6.811 ], [ 6.16099995, 4.02600002, 6.60699999 ], [ 4.73100001, 7.24799996, 7.31199998 ], [ 4.14200002, 5.00499995, 8.03399998 ], [ 6.826, 5.89799999, 7.90299997 ], [ 1.50499995, 10.48599995, 2.78299997 ], [ 10.18800003, 0.43300005, 3.109 ], [ 0.71700003, 0.63699995, 0.66500005 ], [ 4.13800001, 6.38599998, 8.30800003 ], [ 9.44999997, 9.76900003, 1.12399999 ], [ 10.16000003, 0.21799995, 0.41600004 ], [ 9.46099996, 10.03199999, 2.48700005 ], [ 0.72800002, 0.56799996, 3.43799999 ], [ 8.52700004, 2.849, 8.86400005 ], [ 2.53199995, 7.593, 9.97199998 ], [ 7.39100001, 7.82399995, 5.09 ], [ 2.98, 2.92800003, 5.41899999 ], [ 7.30099999, 2.50900003, 4.901 ], [ 3.44800002, 8.72399996, 5.61200001 ], [ 1.42600003, 10.47099995, 1.40700002 ], [ 2.85900004, 3.38199999, 9.587 ], [ 7.75299995, 7.24999997, 9.77300005 ], [ 2.89899997, 9.28600001, 4.411 ], [ 2.21099999, 2.54300005, 10.541 ], [ 7.95300005, 8.40199995, 10.44200001 ], [ 1.80400004, 8.29199997, 0.11100004 ], [ 8.90199998, 1.822, 9.72600003 ], [ 8.21100004, 8.27600002, 4.10500005 ], [ 2.22699995, 1.938, 4.95699999 ], [ 7.88900003, 3.69300002, 8.17700003 ], [ 3.37700003, 7.14800002, 9.24399996 ], [ 6.62600001, 7.32499998, 5.89399998 ], [ 8.37399995, 1.94600003, 4.24500003 ], [ 3.69100001, 3.75799999, 6.04699996 ], [ 3.846, 7.982, 6.46200005 ], [ 3.52899995, 4.01300003, 8.85099995 ], [ 7.61299997, 6.53399999, 8.79100005 ], [ 2.41700001, 9.60499996, 3.34500002 ], [ 9.25199999, 1.20999998, 3.80999997 ], [ 1.31200004, 1.61700004, 10.63199996 ], [ 8.54000003, 9.21999998, 0.38099996 ], [ 1.58700004, 9.35200004, 0.73799995 ], [ 9.44399995, 0.88799997, 10.32899996 ], [ 6.63299998, 3.26100003, 5.64099995 ], [ 8.92599996, 9.10599998, 3.55500005 ], [ 1.14700002, 1.42099996, 4.56100002 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2986710780547409336508680274092281501526120360548641773537664307299730385975190030099688784189820646961577811634939570440947938447763604918147591491967363
1
CP2K
DFT-PBE+D3
null
[ [ -2.033263, 1.183593, -1.781426 ], [ -2.205405, -0.484042, 3.716307 ], [ 4.166293, 0.608331, 0.139245 ], [ -5.460154, 1.970302, 1.801012 ], [ 0.233978, -1.031388, -1.609835 ], [ -0.29018, -0.885591, 1.081788 ], [ 0.423888, -0.195822, -1.797117 ], [ 4.456072, -2.681619, -2.932007 ], [ -2.296644, 0.124719, 1.197825 ], [ -3.314269, 1.237929, -2.873287 ], [ -1.483799, 0.467197, 0.892018 ], [ 2.824603, 5.619215, 1.872233 ], [ 1.64471, -2.170672, 1.984245 ], [ 0.490029, -2.264822, 3.189837 ], [ -2.482882, 2.939975, 3.873556 ], [ -0.88648, -0.739433, 0.554752 ], [ -2.693555, 1.935625, 3.163063 ], [ 1.635312, 0.335409, -2.30024 ], [ 1.581975, 1.30695, 1.603125 ], [ 1.305598, 0.464502, -0.069065 ], [ -2.661783, 3.093668, -5.887442 ], [ 0.531199, -0.356074, 2.305435 ], [ -3.817798, -4.756086, 5.856502 ], [ 0.374068, 3.03396, 1.224208 ], [ 2.518715, -2.531124, 5.157068 ], [ -1.071172, -0.394022, -3.311527 ], [ 0.238236, -1.800699, -0.174758 ], [ 0.83548, 0.51132, -0.833083 ], [ -0.307613, 2.040201, -2.359817 ], [ -1.352057, -0.293481, 2.041447 ], [ -1.920462, 0.542622, -0.139024 ], [ 2.87253, -2.749133, 2.852924 ], [ 2.394864, -3.655799, -2.582055 ], [ 1.519788, 0.647829, -1.838586 ], [ -2.436087, 0.413147, 1.109994 ], [ -1.203343, -2.305168, -1.881878 ], [ 3.025137, -1.777779, 3.192229 ], [ 2.704374, 4.649772, -3.249339 ], [ -1.030431, -0.065866, 0.231367 ], [ -0.857363, 0.874034, 0.090375 ], [ 0.350441, 0.153569, -0.692136 ], [ 2.34684, 1.968704, 1.792207 ], [ -2.099404, -2.963212, -1.670622 ], [ 1.683111, -3.798563, -2.035653 ], [ -2.407594, 2.698799, -2.395595 ], [ 1.55445, -2.599377, -2.674594 ], [ 1.198906, 2.704281, -4.039 ], [ 1.393304, -0.903743, -1.774173 ] ]
null
[ [ 0.014505, -0.003447, 0.001876 ], [ -0.003447, 0.012517, 0.005151 ], [ 0.001876, 0.005151, 0.027634 ] ]
true
null
null
-462.116521
null
3.58317
8.455445
{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
MD_4178802015180711158523341
2024-08-16T14:55:07
12208036764694297322032714620606170507683578836067771830525194818512450047335033773765036001662502267385586213712708089158819160774791383906533041327247594
PO_1220803676469429732203271
{"config_type": "SACADA", "hash": "5480344686708096561537003556621919984087037691965353704805655226900476675576603215444544421819610758448878434088449353935440012490552835358450377372329703", "id": "MD_5480344686708096561537003"}
MD_5480344686708096561537003
null
[ "SACADA", "G_A_P_-_2_0_Training_Dataset_SACADA__SACADA_81" ]
[ "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:00
10139027066904404046247722829072887954301491500992005593463366132515288446397327297430473727621813971919818388347197922277550316105628331123344781294014030
CO_1013902706690440404624772
CGM-MLP_natcomm2023_GAP_20
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.
[ "C", "Cu" ]
2
6,178
6,178
400,485
0
6,178
0
6,178
0
6,178
-610.674193
322,139.879783
0
2024-01-12T18:05:32
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9997003633094872, 0.0002996366905127533 ]
MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/b996b7e0
13080048435808369926616504673712039355594112016670053401056446991629712581860863129988650936563782732383834735283550013873920729429116510018161075938492919
DS_qslbmhe4bcgg_0
CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_0
C18
C
A
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
[ "C" ]
[ 1 ]
1
18
[ [ 7.9641, 0, 0 ], [ -3.98205, 6.89711292, 0 ], [ 0, 0, 3.7784 ] ]
[ [ -0.70685366, 4.06876782, 0.62974593 ], [ 2.55440539, 5.1193591, 1.88921258 ], [ 2.55436565, 0.52130676, 3.14865407 ], [ 5.93448898, 2.47277589, 3.14865407 ], [ 2.55440547, 4.42431399, 3.14865407 ], [ -1.42768435, 6.72332864, 0.62974593 ], [ 1.95243898, 4.77185951, 0.62974593 ], [ -1.42764453, 2.82032141, 0.62974593 ], [ 7.25720644, 0.876807, 1.88921258 ], [ 0.51085715, 0.17378428, 1.88921258 ], [ 3.27519626, 6.36780551, 1.88921258 ], [ 3.27515652, 1.76975317, 3.14865407 ], [ 4.49290723, 2.47277589, 3.14865407 ], [ 3.27519634, 3.17586758, 3.14865407 ], [ -0.70689348, 5.47488223, 0.62974593 ], [ 0.51085723, 4.77185951, 0.62974593 ], [ 1.9524389, 0.17378428, 1.88921258 ], [ 6.53641557, 2.12525341, 1.88921258 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6175910763952752049832671828191065960976015309807998622255383882459809033220359960956398297188045724627217832194886544324405034669137815952214290168834139
1
CP2K
DFT-PBE+D3
null
[ [ 0.458095, 0.658324, -0.303225 ], [ 0.309468, 0.674534, -0.062884 ], [ 0.083581, -0.180128, 0.151975 ], [ -0.164613, -0.159478, -0.320739 ], [ 0.359173, -0.744169, -0.039587 ], [ 0.487673, -0.372558, -0.032897 ], [ -0.134205, -0.029595, 0.072983 ], [ 0.730352, 1.155301, 0.333177 ], [ 0.524827, -2.266021, -0.019965 ], [ -0.390939, 0.394979, 0.090263 ], [ 0.126906, 1.904122, 0.362284 ], [ 1.418259, 1.687755, -0.092881 ], [ -2.008882, -0.418487, 0.364717 ], [ 0.544501, -1.342361, 0.009824 ], [ 1.634137, -1.042605, 0.001694 ], [ -2.288927, 0.42697, -0.370039 ], [ -1.703213, 0.032143, -0.168932 ], [ 0.018774, -0.382037, 0.026096 ] ]
null
[ [ 0.004648, -0.00019, 0.000486 ], [ -0.00019, 0.004904, 0.000472 ], [ 0.000486, 0.000472, 0.008284 ] ]
true
null
null
-172.22185
null
1.234049
2.35763
{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
MD_4178802015180711158523341
2024-08-16T15:20:18
7967070606928029172809175448741708901124605214224814399169316107304779039055087511188823829528185164269865872467455054379095757935469961313070631248073746
PO_7967070606928029172809175
{"config_type": "SACADA", "hash": "5480344686708096561537003556621919984087037691965353704805655226900476675576603215444544421819610758448878434088449353935440012490552835358450377372329703", "id": "MD_5480344686708096561537003"}
MD_5480344686708096561537003
null
[ "SACADA", "G_A_P_-_2_0_Training_Dataset_SACADA__SACADA_109" ]
[ "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:00
10146727537303729903105804383820813893187925414065221016961372444654737188838840413043880164374894068175214934047923723701436564193492482441331911463827084
CO_1014672753730372990310580
CGM-MLP_natcomm2023_GAP_20
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.
[ "C", "Cu" ]
2
6,178
6,178
400,485
0
6,178
0
6,178
0
6,178
-610.674193
322,139.879783
0
2024-01-12T18:05:32
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9997003633094872, 0.0002996366905127533 ]
MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/b996b7e0
13080048435808369926616504673712039355594112016670053401056446991629712581860863129988650936563782732383834735283550013873920729429116510018161075938492919
DS_qslbmhe4bcgg_0
CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_0
C36
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 ]
[ "C" ]
[ 1 ]
1
36
[ [ 5.589864, 0, 0 ], [ 0, 5.589864, 0 ], [ 0, 0, 7.453152 ] ]
[ [ 3.96053603, 4.53477717, 1.88375436 ], [ 0.89144915, 2.11381266, 3.72467545 ], [ 3.88771128, 3.18172264, 1.35574326 ], [ 4.33431347, 0.8264558, 0.41856156 ], [ 3.48051205, 2.13323744, 3.49382897 ], [ 0.47898986, 0.08124308, 5.1037098 ], [ 2.8969023, 3.4980195, 4.01152491 ], [ 5.44443251, 5.18272626, 1.82183357 ], [ 2.96503715, 5.2457911, 5.8042092 ], [ 5.5830276, 1.42190489, 4.80306456 ], [ 0.11266371, 2.14860956, 6.17173903 ], [ 3.27806954, 2.91420293, 0.10240631 ], [ 1.96132117, 2.0088462, 0.54587631 ], [ 4.35682944, 2.18831437, 2.31682721 ], [ 0.84398003, 5.14311648, 2.85443051 ], [ 0.63661843, 4.57960229, 4.08692845 ], [ 2.20731991, 1.42956859, 3.45022803 ], [ 0.27071152, 2.18370273, 2.35142474 ], [ 3.25951119, 4.71423975, 3.18333811 ], [ 5.18520257, 4.46773234, 5.07860013 ], [ 1.44510841, 0.10847131, 6.18817323 ], [ 4.19984929, 1.81105445, 6.81859809 ], [ 3.56405816, 1.05646753, 5.74752798 ], [ 2.3207662, 0.73149519, 1.3356421 ], [ 4.13369325, 1.38487204, 4.49922191 ], [ 0.7066762, 4.29388198, 0.91585077 ], [ 0.57902047, 3.53344247, 5.87048263 ], [ 3.27639258, 5.38789662, 0.73415783 ], [ 1.30253893, 4.41808876, 6.99141433 ], [ 3.67944972, 4.52079133, 4.72362886 ], [ 5.11217658, 1.04618218, 1.63369365 ], [ 1.23859648, 1.43719316, 6.73321478 ], [ 0.98663895, 2.95523812, 1.34370641 ], [ 1.46371707, 3.35749591, 4.42065078 ], [ 2.15834711, 0.18260409, 2.76022267 ], [ 2.82552533, 4.3947399, 7.15128444 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6167929949101978432033274432636591633613703331778639629535496852527871821087782227138004679125640189389781208532565424454964789083217688096328826828955098
1
CP2K
DFT-PBE+D3
null
[ [ 1.822523, 0.418611, -0.436268 ], [ 1.822328, -1.059708, 1.754857 ], [ 1.632115, -0.78094, 0.883265 ], [ 0.011579, 0.738846, -0.871337 ], [ -1.259135, 0.456948, 2.083735 ], [ -0.229748, -1.698237, 0.599369 ], [ 0.720283, -0.347573, -0.306066 ], [ -1.045062, -0.818222, 1.637865 ], [ -0.854696, 2.243868, 1.339991 ], [ -0.033193, 1.186471, -3.099518 ], [ -0.634092, -1.048448, 0.294926 ], [ 0.554625, 1.329998, 0.982177 ], [ -2.583581, -0.624323, -0.508093 ], [ -0.526104, 1.756143, -1.271248 ], [ -0.958858, -0.117221, -0.410829 ], [ 1.015729, -0.760589, -0.811761 ], [ -0.312713, -0.417346, 0.999955 ], [ -0.608084, 0.962618, -0.725771 ], [ -1.439199, 0.604974, 0.375214 ], [ -1.339045, -0.513185, 0.12255 ], [ -0.489877, -0.748362, -0.84534 ], [ 0.817498, -1.237852, 0.915039 ], [ -1.304457, 0.483983, -1.072829 ], [ 1.381305, -0.410471, -1.227168 ], [ 1.355609, 1.380674, 1.68231 ], [ -0.503624, -2.254675, -0.937392 ], [ 0.555315, -0.295583, 0.224436 ], [ 1.972826, 0.245097, 1.10572 ], [ -0.672424, -0.030724, 0.259955 ], [ 1.258838, -0.100312, -0.796172 ], [ -0.295819, -0.112728, 0.159013 ], [ 2.361851, 0.964051, 2.046548 ], [ 0.951791, 0.49548, -1.117811 ], [ -1.942319, 1.829592, 0.233093 ], [ -1.17051, -0.209628, -0.797656 ], [ -0.053318, -1.534213, -2.463192 ] ]
null
[ [ 0.032411, 0.010584, 0.007022 ], [ 0.010584, 0.030566, -0.005745 ], [ 0.007022, -0.005745, 0.020324 ] ]
true
null
null
-351.098509
null
1.8386
3.31901
{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
MD_4178802015180711158523341
2024-08-16T15:20:20
5890644025308662053008741166886646629836943040741474106214782314461218841553376880274691027971535008929580714911733283181388005083220680692554270640530996
PO_5890644025308662053008741
{"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"}
MD_9321007856532242169222229
null
[ "Amorphous_Bulk", "Amorphous_Carbon_Training_Set_1839", "G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_2194" ]
[ "DS_taxwl7jo4f8a_0", "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:03
10177546624098063972782342117986919914806972273561409762798340998707572736650218909192622493255687902215984538980722384897850643292412169729286465081356201
CO_1017754662409806397278234
CGM-MLP_natcomm2023_GAP_20
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.
[ "C", "Cu" ]
2
6,178
6,178
400,485
0
6,178
0
6,178
0
6,178
-610.674193
322,139.879783
0
2024-01-12T18:05:32
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9997003633094872, 0.0002996366905127533 ]
MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/b996b7e0
13080048435808369926616504673712039355594112016670053401056446991629712581860863129988650936563782732383834735283550013873920729429116510018161075938492919
DS_qslbmhe4bcgg_0
CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_0
C27
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 ]
[ "C" ]
[ 1 ]
1
27
[ [ 6.308441, 0, 0 ], [ 0, 6.308441, 0 ], [ 0, 0, 6.308441 ] ]
[ [ 1.36697608, 2.82213786, 0.48535253 ], [ 2.13667528, 5.57382935, 0.68658548 ], [ 0.73100322, 4.59024878, 5.14358106 ], [ 5.10120095, 5.74819466, 5.28677005 ], [ 3.74995813, 0.85032738, 1.44715006 ], [ 2.99254777, 4.5855616, 6.23060115 ], [ 3.76414581, 1.42431981, 3.74070364 ], [ 0.03929528, 4.78167211, 2.87634629 ], [ 6.01253727, 0.11669985, 6.15737907 ], [ 2.568589, 6.0562106, 1.82810419 ], [ 2.7994464, 0.3640349, 4.35988974 ], [ 4.52030078, 2.58764049, 4.3467808 ], [ 5.1467479, 3.83948752, 1.10238745 ], [ 5.43369995, 4.12428209, 2.39541598 ], [ 5.64927831, 1.68008924, 0.24185301 ], [ 3.6217643, 6.02939342, 5.59018083 ], [ 4.19096231, 3.64491627, 6.29873862 ], [ 3.98220969, 1.5984454, 2.44664683 ], [ 4.99706121, 3.74870905, 3.67428207 ], [ 2.07534461, 5.81563821, 3.13563583 ], [ 3.51630609, 1.06299754, 6.22663314 ], [ 4.46078064, 2.21624995, 5.80179118 ], [ 0.10606382, 2.65051672, 0.90591736 ], [ 0.99337128, 5.74804957, 6.09910169 ], [ 5.26920105, 4.43543963, 5.00285236 ], [ 1.01950715, 4.86419913, 3.70436702 ], [ 2.07319974, 3.66731124, 5.72000855 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1925178959683556010621261901656485786524944414289247130135642087282045586909792613198450572735672551996805436531528894716002464612279692137134289437481009
1
CP2K
DFT-PBE+D3
null
[ [ 1.970747, 3.472353, -3.536699 ], [ -3.772754, -3.496606, -2.530169 ], [ 1.822974, -0.879211, 0.38711 ], [ -2.222777, 4.758805, 2.542478 ], [ -4.597675, -2.858538, -3.537462 ], [ 3.333486, 1.7497, -0.596605 ], [ -0.753458, 1.361761, 1.840416 ], [ 6.635868, 3.144297, 3.066536 ], [ 0.86953, 2.749703, -1.455595 ], [ 0.751403, 1.551703, 3.825404 ], [ 2.275279, -0.584584, -2.414365 ], [ -1.736398, -6.42396, -1.154549 ], [ 0.274034, -2.817492, -1.557419 ], [ -8.439146, -1.819401, -4.541547 ], [ 1.44249, -4.450473, -1.148502 ], [ -0.077565, 1.141045, -5.18946 ], [ 3.815336, 1.451481, 3.889595 ], [ 1.116469, 2.008037, -0.911983 ], [ -1.96851, -1.650511, 5.658017 ], [ 2.206766, 1.329342, 3.177976 ], [ 1.73204, 0.620269, 3.251434 ], [ -1.784753, 1.090189, -0.209007 ], [ -0.721614, 0.062968, -2.44778 ], [ -1.249057, -0.183603, 1.096349 ], [ 3.499263, -1.412521, -0.047626 ], [ 3.275995, 3.516842, 0.072504 ], [ -7.714488, -3.440074, 2.49861 ] ]
null
[ [ 0.001377, 0.005364, 0.016386 ], [ 0.005364, -0.004333, 0.027765 ], [ 0.016386, 0.027765, 0.016105 ] ]
true
null
null
-252.743239
null
4.671926
9.754745
{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
MD_4178802015180711158523341
2024-08-16T14:45:13
10708011310656526873854268215990651489504454525216366987939874247980434144789104344096946722641687177262796356196478483332097795990459905834997793046688042
PO_1070801131065652687385426
{"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"}
MD_9321007856532242169222229
null
[ "Amorphous_Bulk", "Amorphous_Carbon_Training_Set_773", "G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_923" ]
[ "DS_taxwl7jo4f8a_0", "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:08
10180043188116386399623175072454871667227529562329180861923835191488451034563727990137658222236654899879297649824503488084852511638380204440125497960887803
CO_1018004318811638639962317
CGM-MLP_natcomm2023_GAP_20
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.
[ "C", "Cu" ]
2
6,178
6,178
400,485
0
6,178
0
6,178
0
6,178
-610.674193
322,139.879783
0
2024-01-12T18:05:32
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9997003633094872, 0.0002996366905127533 ]
MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/b996b7e0
13080048435808369926616504673712039355594112016670053401056446991629712581860863129988650936563782732383834735283550013873920729429116510018161075938492919
DS_qslbmhe4bcgg_0
CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_0
C64
C
A
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
[ "C" ]
[ 1 ]
1
64
[ [ 7.537426, 0, 0 ], [ 0, 7.537426, 0 ], [ 0, 0, 7.537426 ] ]
[ [ 3.07150863, 3.67906286, 1.83992337 ], [ 5.44694351, 2.18448173, 1.11223766 ], [ 4.5120841, 6.6478213, 4.01937764 ], [ 5.33881914, 1.73430896, 4.08984503 ], [ 3.45575154, 5.10449564, 1.00246258 ], [ 1.61673265, 6.52076291, 1.91411426 ], [ 4.98039945, 1.48357648, 2.47360231 ], [ 1.11143115, 4.56934593, 0.66348192 ], [ 0.22040941, 2.86953577, 4.11982892 ], [ 6.96767951, 3.3433459, 7.34051828 ], [ 0.11315184, 4.55205507, 6.0036578 ], [ 1.38713512, 0.77922664, 3.53213581 ], [ 5.26703269, 0.83606637, 0.23508478 ], [ 3.72407636, 0.60073285, 0.62833491 ], [ 6.63148016, 2.11056219, 4.03396256 ], [ 1.60882589, 3.61813784, 1.59580122 ], [ 6.7687593, 2.7086268, 1.06085502 ], [ 0.10433305, 4.55201738, 7.31954163 ], [ 4.08395831, 6.71152762, 2.75614273 ], [ 4.67976168, 5.6555267, 0.47887529 ], [ 4.98805748, 4.47632655, 3.2477638 ], [ 3.75938167, 3.19574049, 7.20966857 ], [ 2.04546144, 0.70660354, 5.30283546 ], [ 4.82556565, 6.16097141, 6.71727114 ], [ 1.65235453, 1.43404052, 6.67143605 ], [ 3.76181626, 0.5747212, 2.28748065 ], [ 3.49582049, 7.03841071, 6.59877527 ], [ 6.90961118, 1.04536561, 5.54936959 ], [ 3.08686991, 5.86796152, 2.16090466 ], [ 4.78442638, 3.59076191, 6.40217658 ], [ 2.04372784, 4.03430174, 5.58692105 ], [ 7.51153494, 1.62171489, 1.88205759 ], [ 5.1531648, 0.2582096, 4.56374562 ], [ 2.59848993, 3.85022272, 6.8908656 ], [ 6.22078843, 7.34051075, 0.80980597 ], [ 5.41697471, 6.17978483, 1.34478232 ], [ 1.18409947, 0.05043292, 0.91676205 ], [ 0.29360535, 2.03777327, 6.01208464 ], [ 7.4025513, 0.21711556, 1.39107719 ], [ 6.50202487, 7.38008223, 4.8598534 ], [ 1.48461665, 6.83150837, 3.26861986 ], [ 4.69376622, 1.2170531, 5.23171231 ], [ 1.5566669, 2.04414239, 1.55363686 ], [ 7.24106195, 5.48558789, 2.65358851 ], [ 1.6586332, 6.4602826, 5.56455751 ], [ 2.26262222, 1.47225527, 2.66131437 ], [ 6.07087656, 3.07787022, 6.35294965 ], [ 2.41842082, 6.20316592, 6.70301033 ], [ 5.03731456, 5.35729337, 4.41732358 ], [ 4.59730224, 4.88166671, 5.81538797 ], [ 2.17385396, 6.04454833, 4.13372793 ], [ 2.190881, 1.19376246, 0.42713086 ], [ 7.35437207, 6.36411258, 3.83958742 ], [ 0.48736243, 5.49981855, 4.92124573 ], [ 3.4278706, 4.66534258, 3.04631102 ], [ 2.36798036, 5.05079901, 0.0648294 ], [ 1.00066114, 5.31370443, 1.99017442 ], [ 0.17026292, 1.58017614, 3.47106758 ], [ 2.49791051, 4.70779337, 4.38126454 ], [ 3.49710185, 0.58550725, 5.61948273 ], [ 5.59633529, 1.43849514, 6.2898614 ], [ 1.20792528, 2.98669752, 5.23984519 ], [ 3.92516735, 2.69254193, 0.99246796 ], [ 6.01463983, 5.18380443, 2.39568794 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5037192981323597754407797487898211045257468427949863221850980731512921585726414346121930476364850237075252819821045777352429323070361698828891455292840360
1
CP2K
DFT-PBE+D3
null
[ [ 2.853422, 2.274622, -0.58147 ], [ -4.296827, -1.776261, 4.837643 ], [ 1.116643, -1.337801, 0.909276 ], [ -5.167195, 1.333034, -10.433672 ], [ -0.106889, -0.356696, -0.277984 ], [ 5.771972, 0.896948, -0.393031 ], [ -2.728999, 0.774806, 2.973463 ], [ 3.113579, 3.94428, 4.100245 ], [ 2.075308, 2.643447, -1.41055 ], [ 1.605161, -2.207577, 3.42772 ], [ 0.338787, 4.590275, -7.307344 ], [ 1.929488, -0.593155, 4.703333 ], [ -0.459688, 2.701608, -0.873471 ], [ -2.001873, 2.038301, 0.665351 ], [ -0.832419, 2.133773, 5.486897 ], [ 1.611427, -3.316074, 0.557921 ], [ -1.69594, -2.243936, 2.95232 ], [ -3.400205, -2.056696, -1.290977 ], [ -1.629643, 5.672504, -4.483013 ], [ -3.960353, -3.87993, -3.619163 ], [ 0.496435, 2.0076, -0.368842 ], [ 0.743482, -2.01296, -0.99785 ], [ 0.773954, -1.47118, 1.537536 ], [ -3.451542, -3.117116, -2.347617 ], [ -1.518592, -0.897585, -3.986992 ], [ 0.906197, 2.78753, -2.124707 ], [ 4.939063, 1.303938, 0.907166 ], [ -1.308773, -0.83669, 2.608113 ], [ 1.299043, -0.123116, 1.40464 ], [ -0.277394, 2.121459, -1.929703 ], [ 0.494587, -3.354152, -2.314891 ], [ 4.618152, 3.724173, -2.663568 ], [ 7.839783, -11.628077, -5.607879 ], [ 1.005888, -0.446133, -2.964195 ], [ -2.979652, -2.160746, 1.278658 ], [ 7.139216, 3.581284, 5.022769 ], [ 2.138661, -4.185253, 1.564859 ], [ 7.818086, -0.786183, 5.840902 ], [ -0.21741, 2.57835, -2.312348 ], [ 3.343232, -0.754704, -1.448364 ], [ -4.010172, 5.113842, 1.529571 ], [ -6.635975, 7.09194, 6.807874 ], [ -2.849295, 1.809927, 0.519009 ], [ 4.339263, 1.0193, 1.159336 ], [ -2.925495, 1.037848, -3.483222 ], [ 3.496836, -3.459979, 0.975565 ], [ -3.405596, -2.967427, -0.387934 ], [ -2.022955, 0.651913, 0.222917 ], [ -1.926035, -2.391193, 4.231226 ], [ 3.110388, 5.290116, -3.380666 ], [ -0.255775, -2.531244, 8.595637 ], [ -1.408146, -0.952962, 0.231268 ], [ 1.924789, 0.141543, 3.459598 ], [ -0.019639, 3.552505, 4.491072 ], [ -1.417605, -6.604912, -0.807295 ], [ -0.527469, 1.52693, -0.597203 ], [ -7.534267, -5.022106, -1.951225 ], [ 3.586849, -1.224226, -7.847315 ], [ 2.463397, 1.841865, -4.381977 ], [ -5.636731, -0.339724, 0.02901 ], [ 5.124923, 1.575824, 3.856227 ], [ -6.922404, -1.738146, -2.277697 ], [ 2.79087, 1.743502, 0.299209 ], [ -6.997327, -2.784592, -2.240554 ] ]
null
[ [ 0.084267, 0.005887, 0.029476 ], [ 0.005887, 0.073894, 0.020638 ], [ 0.029476, 0.020638, 0.100433 ] ]
true
null
null
-586.882281
null
5.248676
15.103731
{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
MD_4178802015180711158523341
2024-08-16T14:33:15
5278677677202301410888468706135501201751611376532331968988252560692452359101613358552104169934376823212550831293089661283993356492588622901208732543049273
PO_5278677677202301410888468
{"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"}
MD_9321007856532242169222229
null
[ "Amorphous_Bulk", "Amorphous_Carbon_Training_Set_1556", "G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_1857" ]
[ "DS_taxwl7jo4f8a_0", "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:02
10198440910501151505311660321290145368949710577284884564737665955034231291971403327762935594627019688440898737926714238538842957603343740837424858985646165
CO_1019844091050115150531166
CGM-MLP_natcomm2023_GAP_20
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.
[ "C", "Cu" ]
2
6,178
6,178
400,485
0
6,178
0
6,178
0
6,178
-610.674193
322,139.879783
0
2024-01-12T18:05:32
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9997003633094872, 0.0002996366905127533 ]
MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/b996b7e0
13080048435808369926616504673712039355594112016670053401056446991629712581860863129988650936563782732383834735283550013873920729429116510018161075938492919
DS_qslbmhe4bcgg_0
CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_0
C64
C
A
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
[ "C" ]
[ 1 ]
1
64
[ [ 9.483921, 0, 0 ], [ 0, 9.483921, 0 ], [ 0, 0, 9.483921 ] ]
[ [ 8.82775696, 1.7211325, 7.18948548 ], [ 0.85232946, 9.30746317, 0.10904612 ], [ 4.2096944, 1.44180257, 3.56097524 ], [ 0.76437558, 1.52239693, 6.94265695 ], [ 9.27384267, 9.24813176, 2.46805767 ], [ 0.09831033, 3.54911085, 9.24400625 ], [ 0.91002964, 9.09908245, 1.71133561 ], [ 0.10937806, 2.23178474, 4.29125612 ], [ 5.81339699, 3.37167617, 2.39172159 ], [ 1.7104536, 7.34273616, 1.37555739 ], [ 0.25081177, 3.4816043, 5.23716344 ], [ 6.66891305, 3.95578138, 9.03772148 ], [ 6.27446729, 5.36463682, 9.30707433 ], [ 1.90161152, 4.91422644, 3.51466525 ], [ 9.04367739, 1.04234931, 5.04338796 ], [ 9.04882716, 5.92291731, 6.17389031 ], [ 0.10663721, 6.95431269, 6.76757428 ], [ 0.26203125, 7.65412173, 9.03517031 ], [ 3.21657613, 1.91909038, 5.65815469 ], [ 4.11593636, 0.19613697, 8.91159482 ], [ 3.4328285, 3.93905175, 0.34485434 ], [ 4.29069657, 4.30033223, 1.73501696 ], [ 3.89050356, 0.65965413, 5.61116186 ], [ 2.02431449, 1.44376575, 6.62673806 ], [ 3.67245873, 4.85631762, 6.7696892 ], [ 2.33833659, 6.16993552, 3.09061069 ], [ 0.80957595, 4.51146328, 5.65019768 ], [ 2.63230021, 4.16595456, 7.26440845 ], [ 2.24358274, 9.08845098, 4.73265677 ], [ 2.21553878, 8.4098954, 0.33600584 ], [ 3.35690023, 9.47723484, 4.32635611 ], [ 1.78891408, 6.3753857, 8.19523633 ], [ 5.63779271, 2.93928525, 6.08746334 ], [ 5.94405697, 6.37471234, 0.49004368 ], [ 5.67703717, 0.57272451, 3.33457508 ], [ 4.45286214, 0.85795343, 7.66416521 ], [ 5.19582302, 4.06980657, 7.24581997 ], [ 1.96669018, 4.18850732, 4.73829971 ], [ 2.87361858, 3.79059993, 5.89934028 ], [ 5.38929501, 1.11651357, 8.6493075 ], [ 1.70079897, 3.99781412, 0.04444165 ], [ 4.42124274, 2.17582012, 5.1510115 ], [ 7.04756808, 4.06970224, 2.06437457 ], [ 3.40660546, 8.08651266, 4.42577606 ], [ 4.54691418, 7.80547563, 7.74277743 ], [ 3.08796468, 9.28126858, 9.37334797 ], [ 7.50941607, 3.99593631, 5.68594258 ], [ 5.02017132, 6.13885671, 5.82080393 ], [ 1.24880478, 7.5390059, 7.85021128 ], [ 6.60485865, 4.99978089, 3.45187221 ], [ 6.74162628, 9.34526607, 2.79508223 ], [ 8.10078596, 0.33851908, 5.29901757 ], [ 5.80350526, 7.25450724, 8.31811001 ], [ 8.04705955, 0.28454608, 2.47308414 ], [ 4.17128452, 7.06567289, 5.18779963 ], [ 6.74619752, 0.74496199, 4.30694253 ], [ 8.04872872, 4.58497316, 8.48058855 ], [ 7.67954813, 4.98233048, 4.6554292 ], [ 7.74737713, 5.93191755, 5.89946357 ], [ 6.80917076, 6.7554728, 7.70446239 ], [ 8.7716975, 5.4631463, 7.67123073 ], [ 5.24469367, 5.94482517, 1.70966644 ], [ 6.65279039, 6.23127752, 6.46076944 ], [ 8.77098621, 7.30076981, 7.94634979 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10287536764518814391429571672714145907231644828741517758552453369615913527139122232225778762680830457795405287868632421681967567225612958981029699243499870
1
CP2K
DFT-PBE+D3
null
[ [ 3.937398, -0.808015, -0.280891 ], [ 0.027812, -4.619882, 2.216742 ], [ 2.409377, -2.449806, 1.489034 ], [ -2.265796, 0.085314, 0.652837 ], [ 0.333159, 1.200271, -1.917533 ], [ 3.944671, 1.774198, 0.326502 ], [ -2.344779, -2.079728, -0.879007 ], [ -0.881884, 1.043436, 5.098972 ], [ 0.473527, 3.747044, -1.385201 ], [ -0.572435, 3.434757, -0.272954 ], [ -3.166647, -9.139527, -4.963899 ], [ 2.138343, 5.82099, -1.793401 ], [ 2.599376, -7.633033, -1.85047 ], [ 3.375231, 4.118781, -0.12168 ], [ 7.388202, 8.752511, -3.216455 ], [ 5.949884, -7.529635, 2.00894 ], [ 3.684842, 8.656019, 5.70243 ], [ -0.890605, 3.140097, -2.206171 ], [ -9.857461, 0.225342, 6.065062 ], [ 7.463419, 4.242349, -4.388205 ], [ -3.356715, 0.814088, 3.917493 ], [ 0.536869, -0.230739, -3.512987 ], [ 3.778067, 1.000972, 0.859639 ], [ 2.501219, 2.506055, -2.337478 ], [ 4.771648, -2.515787, -0.629893 ], [ -2.116018, -3.661726, -0.478909 ], [ -0.766901, 5.927108, 0.631561 ], [ -1.555566, -0.789882, 1.114343 ], [ -7.58834, -5.625091, 1.778489 ], [ -0.321592, 0.597572, 2.276788 ], [ 9.326391, 5.550284, -2.222767 ], [ 1.135948, -0.411231, 0.099272 ], [ -1.869911, 2.996939, 1.194855 ], [ -3.828199, 3.150231, 3.539943 ], [ -0.212252, 2.39933, 3.338493 ], [ 1.89599, 0.154651, 0.149037 ], [ 0.427784, -2.887468, -4.222948 ], [ -0.259294, 2.111128, 0.617204 ], [ -0.353098, 2.305399, -0.371144 ], [ -2.20461, -0.946249, -1.377777 ], [ 1.128564, -1.138694, -1.239684 ], [ 5.87788, 0.103842, -2.254596 ], [ -4.748647, -0.513873, 3.93851 ], [ 0.21188, -5.244276, 2.766082 ], [ 3.366716, -2.329958, 1.890502 ], [ -5.372189, -4.578479, 4.750431 ], [ -0.783742, -0.148259, -1.848563 ], [ -1.306683, 4.116402, -1.542561 ], [ -1.325192, -1.742752, -2.289494 ], [ 3.535604, -1.529308, -1.386856 ], [ 2.247935, 2.802523, -0.457067 ], [ -10.539463, -2.899807, -0.877054 ], [ -7.539506, 4.059457, 3.172303 ], [ -0.625613, -3.652038, 0.25132 ], [ 2.011941, 0.313591, -0.346273 ], [ 1.899889, -2.713246, 0.580649 ], [ 1.054614, -2.169369, 0.839784 ], [ -5.550317, -1.279089, -1.589127 ], [ -0.92985, -5.012609, -10.352444 ], [ 4.286043, 1.403451, -1.680004 ], [ -0.310448, -0.826097, 2.017238 ], [ 0.843784, -1.521266, -0.988505 ], [ -8.437816, 2.317868, 0.63001 ], [ -2.717074, -2.225432, 1.200148 ] ]
null
[ [ -0.051963, 0.006838, -0.040486 ], [ 0.006838, -0.044539, 0.015901 ], [ -0.040486, 0.015901, -0.054409 ] ]
true
null
null
-515.062758
null
5.24701
11.896956
{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
MD_4178802015180711158523341
2024-08-16T15:21:50
5437213307784407514603957166376019439173486883100418006960198156638983863022442647167396068477785688255383352517970343730795152554386770193982878322086642
PO_5437213307784407514603957
{"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"}
MD_9321007856532242169222229
null
[ "Amorphous_Bulk", "Amorphous_Carbon_Training_Set_260", "G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_310" ]
[ "DS_taxwl7jo4f8a_0", "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:06
1019916879039225881398245454260556191936079381959507070503847361793405569849116468018365955552212989864378256450673886911194978498200191257774048734792266
CO_1019916879039225881398245
CGM-MLP_natcomm2023_GAP_20
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.
[ "C", "Cu" ]
2
6,178
6,178
400,485
0
6,178
0
6,178
0
6,178
-610.674193
322,139.879783
0
2024-01-12T18:05:32
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9997003633094872, 0.0002996366905127533 ]
MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/b996b7e0
13080048435808369926616504673712039355594112016670053401056446991629712581860863129988650936563782732383834735283550013873920729429116510018161075938492919
DS_qslbmhe4bcgg_0
CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_0
C64
C
A
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
[ "C" ]
[ 1 ]
1
64
[ [ 7.999049, 0, 0 ], [ 0, 7.999049, 0 ], [ 0, 0, 7.999049 ] ]
[ [ 0.84177992, 7.84805895, 1.69019905 ], [ 5.12875825, 5.30342548, 3.81795409 ], [ 6.55339687, 6.40473455, 1.85428355 ], [ 3.21334597, 1.46093831, 7.99294573 ], [ 6.73627913, 4.29822499, 7.45102615 ], [ 2.5098936, 5.81557259, 0.85523432 ], [ 1.52083519, 1.95133601, 3.47066738 ], [ 0.2834943, 7.79386539, 4.52228635 ], [ 7.82844528, 4.52321424, 5.7625389 ], [ 0.27104778, 6.78790499, 1.47054517 ], [ 5.73360634, 5.06986125, 2.68406489 ], [ 7.33583985, 0.67736747, 7.3648604 ], [ 7.64079559, 3.94257927, 0.71673879 ], [ 6.08905208, 2.72066854, 3.776639 ], [ 0.353262, 5.94486122, 5.76853018 ], [ 6.01427697, 6.37947355, 4.27634759 ], [ 6.5144335, 0.22369341, 1.20499274 ], [ 1.90946099, 6.6583364, 7.34703052 ], [ 1.51877143, 5.85194427, 1.58493157 ], [ 1.236445, 0.72297005, 4.13947586 ], [ 0.46134515, 3.28483347, 1.4231428 ], [ 4.21817051, 3.53868329, 2.13187454 ], [ 2.52427589, 0.64581122, 4.74430795 ], [ 1.19215427, 2.71058974, 4.77983973 ], [ 3.30939055, 5.00622081, 0.15819719 ], [ 3.02767204, 2.55142466, 1.57061327 ], [ 5.22480283, 4.23885605, 4.93933277 ], [ 1.04461981, 4.14556314, 5.02631443 ], [ 5.93065491, 7.34725449, 7.7904338 ], [ 2.48779223, 6.09170776, 4.10195232 ], [ 2.6234641, 7.30520349, 6.79938363 ], [ 2.11805219, 4.63385708, 4.4318811 ], [ 5.49630655, 2.67884951, 0.46491273 ], [ 2.77803772, 2.92899577, 7.89448543 ], [ 2.76891881, 1.89858228, 2.6436137 ], [ 3.83485608, 0.28168651, 5.64077737 ], [ 0.45216224, 1.9699338, 1.91726806 ], [ 4.08161074, 0.35618165, 0.76656486 ], [ 5.72389549, 3.65095794, 2.47914526 ], [ 7.06260833, 1.39364231, 4.19587716 ], [ 3.31114234, 4.6867228, 2.06513048 ], [ 3.86098897, 5.96657064, 2.86876294 ], [ 7.45663349, 2.97737402, 6.40641435 ], [ 7.82500569, 2.25578781, 5.45848705 ], [ 5.49461075, 5.06762151, 6.09930686 ], [ 3.63623969, 7.45126613, 3.47141929 ], [ 3.01401767, 7.41755013, 4.87704417 ], [ 0.78339486, 6.78549728, 6.59882347 ], [ 7.38306623, 7.35179795, 7.27499108 ], [ 6.23007531, 0.22842084, 3.18257363 ], [ 6.00151848, 2.80145094, 1.73616159 ], [ 1.11501144, 5.99035181, 4.56868883 ], [ 6.72799211, 1.8883435, 7.40654344 ], [ 7.25479348, 1.26612147, 1.71005269 ], [ 0.45695367, 6.17331406, 3.38170995 ], [ 5.88294058, 7.81847847, 4.66387752 ], [ 6.42682792, 5.6902035, 7.92141823 ], [ 5.17319296, 4.43989614, 7.36699614 ], [ 7.32091362, 5.87528549, 4.81655536 ], [ 4.20967552, 3.54599442, 0.06579218 ], [ 5.13762919, 0.36988402, 1.95317579 ], [ 5.63368222, 6.3344709, 6.60243904 ], [ 4.61413943, 2.83917445, 4.61420342 ], [ 3.5360756, 0.34412709, 7.233644 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1380216356806925924556553662186531199252518682638734456851215149159592684561757323268105071429109587468706729566828561939214665236678749602838294804638223
1
CP2K
DFT-PBE+D3
null
[ [ 4.536294, 6.657314, -0.000494 ], [ -1.511426, 3.275114, 5.454926 ], [ 2.171731, -2.537382, -0.750936 ], [ 0.942963, -1.863984, 1.104211 ], [ 2.909896, 1.006811, 5.414968 ], [ 3.028337, 0.573928, -6.415532 ], [ -1.400881, 1.477319, -2.114613 ], [ -0.903407, 1.781452, -3.054408 ], [ 2.267843, -0.208748, -1.396762 ], [ -2.495187, -8.330773, -0.298315 ], [ 5.316398, 1.493077, -7.398517 ], [ -1.776494, 5.741611, -1.06314 ], [ -0.989009, -0.025852, -2.444429 ], [ -2.595015, -0.427058, 3.411823 ], [ -2.452975, -4.052991, -3.999399 ], [ 1.762767, 2.820384, 4.0425 ], [ -5.680906, -1.366846, 0.509809 ], [ -11.615055, -11.379392, 10.84358 ], [ -9.581575, 1.948868, 5.630521 ], [ 2.900598, -1.741003, 1.963825 ], [ -0.403277, -0.051883, -1.036438 ], [ -5.855665, 0.927118, 0.408193 ], [ -0.25463, 1.283255, 1.543616 ], [ -4.15582, -0.833864, -0.667914 ], [ 1.976878, -1.980788, 0.456219 ], [ 2.415638, 3.883556, -1.66253 ], [ -2.771238, 1.331744, -1.589606 ], [ 2.017685, -6.17983, -0.506819 ], [ 2.175005, -2.678283, -2.673227 ], [ 3.484485, -1.329895, 2.961681 ], [ 13.325682, 11.973252, -6.668803 ], [ 2.584734, 4.17441, -0.175187 ], [ 1.183376, -2.305717, 0.025926 ], [ 3.418099, -3.733717, 2.969998 ], [ -3.158101, 0.22385, 3.77329 ], [ 1.621097, 3.276265, 1.0095 ], [ 1.165685, 1.277213, 2.415524 ], [ -0.167696, 3.002119, -0.221617 ], [ -4.344927, 9.75482, 13.386769 ], [ -2.985806, 2.18275, 1.54353 ], [ 3.496457, 1.787401, 2.700617 ], [ -1.311605, -0.901712, 3.29924 ], [ -4.588442, 2.298102, 6.650741 ], [ 4.614001, -5.240146, -10.065133 ], [ -6.004096, -2.763886, -1.157485 ], [ 0.663819, -3.121836, -3.389841 ], [ 3.04497, -7.702519, -1.07653 ], [ -4.792212, 5.0265, 6.963033 ], [ 3.358182, 0.70399, -0.308728 ], [ -1.981075, 1.143671, 2.493098 ], [ 4.558925, -15.43425, -16.528332 ], [ 3.408798, 0.032793, -3.649383 ], [ 0.25367, 1.789506, -0.985792 ], [ 0.48442, 0.694276, 1.180425 ], [ -3.836738, 0.290094, 1.92498 ], [ -1.125162, -0.133344, -3.331043 ], [ -2.809304, 0.728582, 1.610787 ], [ 2.44205, -1.143906, 0.119761 ], [ -3.506443, -0.938609, -2.762943 ], [ 2.031566, 1.172888, -2.462786 ], [ 0.470079, 0.030908, -3.116317 ], [ 0.838894, 1.491341, 1.438954 ], [ 3.813256, 1.735238, -0.564677 ], [ 0.351103, -0.60692, -3.665061 ] ]
null
[ [ 0.03727, 0.01107, -0.033762 ], [ 0.01107, 0.069508, 0.005261 ], [ -0.033762, 0.005261, 0.065072 ] ]
true
null
null
-519.671562
null
5.729619
23.069149
{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
MD_4178802015180711158523341
2024-08-16T14:24:56
6892832904274578657425100025705684992328145834493222876001624196453710134388159358674081966702484164125248933761173360062217118557547055260024705051934580
PO_6892832904274578657425100
{"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"}
MD_9321007856532242169222229
null
[ "Amorphous_Bulk", "Amorphous_Carbon_Training_Set_2409", "G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_2873" ]
[ "DS_taxwl7jo4f8a_0", "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:05
10220414288348750801184153679369313977118450929539501091979736711753093741887233409465884964220261172043860930928105520096093430108254462360507116932061080
CO_1022041428834875080118415
CGM-MLP_natcomm2023_GAP_20
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.
[ "C", "Cu" ]
2
6,178
6,178
400,485
0
6,178
0
6,178
0
6,178
-610.674193
322,139.879783
0
2024-01-12T18:05:32
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9997003633094872, 0.0002996366905127533 ]
MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/b996b7e0
13080048435808369926616504673712039355594112016670053401056446991629712581860863129988650936563782732383834735283550013873920729429116510018161075938492919
DS_qslbmhe4bcgg_0
CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_0
C64
C
A
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
[ "C" ]
[ 1 ]
1
64
[ [ 7.150378, 0, 0 ], [ 0, 7.150378, 0 ], [ 0, 0, 7.150378 ] ]
[ [ 6.86670105, 6.7124817, 7.03557868 ], [ 0.82039147, 6.00393644, 0.65044129 ], [ 6.34408708, 0.31503135, 4.45304806 ], [ 0.47088814, 7.02155679, 4.64541468 ], [ 0.01880549, 2.54740797, 7.02956521 ], [ 6.94337456, 1.83790456, 1.25303224 ], [ 6.10417759, 2.52198122, 2.90716494 ], [ 6.76811164, 1.47988513, 4.95918756 ], [ 0.99303735, 3.52472878, 0.61980192 ], [ 0.38827268, 4.25418174, 1.65792955 ], [ 0.07068864, 3.09599927, 3.51420343 ], [ 7.05598586, 3.08813385, 5.06593556 ], [ 6.22559101, 5.30809026, 6.80422105 ], [ 0.0112833, 5.83580246, 1.93713036 ], [ 7.07509167, 4.45152503, 3.42690446 ], [ 0.91194491, 5.79681144, 3.01918991 ], [ 0.58843321, 0.63386671, 5.86526916 ], [ 1.71561164, 0.33098385, 2.24930156 ], [ 1.50248033, 0.16716154, 3.58032297 ], [ 2.7125388, 6.68136326, 5.28570958 ], [ 1.79201343, 1.34351312, 0.27594024 ], [ 0.70855956, 1.01838544, 1.1879924 ], [ 2.23249102, 1.39280783, 3.88560121 ], [ 1.81138381, 1.93303319, 6.10730231 ], [ 1.92082749, 4.59394626, 0.21624888 ], [ 1.66829759, 3.2120499, 1.76711582 ], [ 1.40528524, 2.87719055, 3.13593413 ], [ 1.22192095, 2.85298652, 5.36173239 ], [ 2.19666763, 6.40412165, 1.14614839 ], [ 3.88309858, 4.48741992, 1.97216721 ], [ 2.21351392, 5.71236548, 3.41983274 ], [ 2.28649067, 5.15228352, 5.71537579 ], [ 2.60412477, 7.11862317, 0.00812998 ], [ 2.82631561, 0.86308638, 1.50725678 ], [ 3.7407274, 1.1301959, 3.87238016 ], [ 3.30497622, 6.18863786, 6.49730538 ], [ 3.88216903, 1.20715542, 0.56116882 ], [ 3.69338475, 2.02036076, 1.78087314 ], [ 4.14195656, 1.17789607, 5.30116869 ], [ 3.38731997, 2.47012668, 5.96369412 ], [ 4.12305096, 3.5486754, 6.95863346 ], [ 3.66168712, 3.05078743, 2.6672483 ], [ 2.68059091, 3.40174943, 3.48233419 ], [ 2.81676986, 3.50276282, 5.05026193 ], [ 4.2116513, 5.15611612, 6.89707586 ], [ 3.273536, 4.96158294, 0.84531054 ], [ 3.21859965, 4.90159127, 3.38368758 ], [ 3.84036792, 5.37558268, 4.72143035 ], [ 5.48593446, 6.89907797, 0.41400689 ], [ 5.54900079, 6.4343749, 1.57076644 ], [ 5.86129355, 0.31246437, 2.64738455 ], [ 5.32259838, 6.90128743, 4.93042874 ], [ 4.90656793, 1.0923275, 0.05982006 ], [ 5.56161406, 2.07922982, 1.82653546 ], [ 5.32071068, 1.52956596, 2.90218112 ], [ 5.58894281, 1.77427335, 6.22560531 ], [ 5.51565858, 3.14062478, 6.33106624 ], [ 4.53114449, 2.94744301, 1.10305306 ], [ 5.00139625, 3.38635467, 4.0717613 ], [ 6.13104156, 4.25658427, 6.26470358 ], [ 6.38249891, 4.33673286, 1.03408052 ], [ 5.30731087, 4.96913374, 2.03704259 ], [ 5.48167999, 4.70494157, 3.3955572 ], [ 5.09164117, 5.70357767, 4.50688325 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1269998961850648498920101969395491802507457294167392827831527213076028521846160421866012553256656201482258142459157526116325248237464122155782737931953934
1
CP2K
DFT-PBE+D3
null
[ [ 2.826004, -1.806006, -4.359795 ], [ 2.082272, 0.695794, 0.909026 ], [ 1.402952, -0.702975, -7.771913 ], [ 4.842039, -1.650316, -1.479934 ], [ -0.638475, 2.637837, 6.846868 ], [ -7.231641, 2.724071, -4.957281 ], [ 1.98558, 8.507, 10.705642 ], [ -1.232676, 5.128014, 9.333061 ], [ 4.175238, -0.785307, -5.401764 ], [ -0.194128, 1.254468, 3.879949 ], [ 1.760042, 0.077574, 3.629298 ], [ 1.996571, -3.364629, -4.212439 ], [ 2.126055, 7.881922, 4.675495 ], [ 4.628615, 1.063205, -3.293098 ], [ -1.867129, 5.716773, -1.316873 ], [ -2.609486, -7.653663, 4.293556 ], [ -2.219979, -0.516281, -1.009148 ], [ -1.824537, 1.474611, -6.589654 ], [ 0.558565, 0.189692, 4.428498 ], [ 2.132007, -5.600106, -0.188581 ], [ -0.920356, -4.523871, -1.451167 ], [ 6.516399, -3.229594, 2.946056 ], [ 2.181949, 0.940029, -0.93772 ], [ 3.976163, -2.725727, 2.900238 ], [ -2.41766, 1.960331, -4.526048 ], [ -2.217208, 0.17962, 2.307203 ], [ 2.855832, -4.471609, -3.233019 ], [ 3.522133, 3.081433, -0.160883 ], [ -2.477756, -2.312967, 1.966574 ], [ 2.633578, 0.019838, 3.503081 ], [ -6.201206, 3.087937, -2.323743 ], [ -0.151974, -3.213651, 1.249144 ], [ -1.967653, 3.871789, 3.164567 ], [ 3.676224, 5.443173, 0.876731 ], [ -1.39971, 1.05408, 3.321329 ], [ 2.395549, 0.094398, -5.175669 ], [ -14.050462, -0.944287, 5.824888 ], [ -4.755178, 0.65787, 1.91197 ], [ 2.047798, 1.477816, -4.424795 ], [ -3.555299, 0.440223, -0.4747 ], [ 2.618778, -3.272785, -2.134285 ], [ 3.167484, 3.1143, 1.826064 ], [ -2.005312, 6.081655, 8.963966 ], [ -5.183022, 0.414529, -0.925608 ], [ -2.634879, -0.361254, 1.578378 ], [ -6.129016, 2.43151, 1.750326 ], [ 0.911439, -1.232505, 0.377296 ], [ -4.191063, -1.697788, -4.835681 ], [ 1.935461, 6.403209, -8.689832 ], [ 1.23321, -3.963766, 15.6037 ], [ 0.048268, -3.133046, 2.010283 ], [ -5.136516, 1.453445, 3.049382 ], [ 16.73221, -7.701436, -4.834985 ], [ 4.73361, 7.981369, -18.698075 ], [ -6.599757, -14.940882, 9.452096 ], [ 1.41269, 0.164387, -5.262045 ], [ -5.66114, -1.026505, 0.869085 ], [ 1.896725, -0.094452, -2.153119 ], [ 0.369351, 1.719143, -6.343364 ], [ 5.410222, -7.960054, -9.713784 ], [ -8.186595, 0.819609, 1.456849 ], [ -3.85068, 1.627776, -2.948348 ], [ 6.775003, 0.026066, 6.160652 ], [ -0.043315, -2.98834, -1.833584 ] ]
null
[ [ 0.18243, 0.026766, -0.009591 ], [ 0.026766, 0.191475, -0.007804 ], [ -0.009591, -0.007804, 0.20877 ] ]
true
null
null
-519.365678
null
6.933094
20.874083
{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
MD_4178802015180711158523341
2024-08-16T15:18:35
9757120613539350256660842944964888096730326767013249526508737031020735848794847163417024760877491009182209869535657371310786452553343527568020124052793515
PO_9757120613539350256660842
{"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"}
MD_9321007856532242169222229
null
[ "Amorphous_Bulk", "Amorphous_Carbon_Testing_Set_481", "G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_2977" ]
[ "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_wt0m3lxcdy52_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:05
10242233444679747132911334192834106576959545871854333383575979392813463241541048096101475383562448547674646124101407645041392827923201953095492090387112633
CO_1024223344467974713291133
CGM-MLP_natcomm2023_GAP_20
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.
[ "C", "Cu" ]
2
6,178
6,178
400,485
0
6,178
0
6,178
0
6,178
-610.674193
322,139.879783
0
2024-01-12T18:05:32
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9997003633094872, 0.0002996366905127533 ]
MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/b996b7e0
13080048435808369926616504673712039355594112016670053401056446991629712581860863129988650936563782732383834735283550013873920729429116510018161075938492919
DS_qslbmhe4bcgg_0
CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_0
C24
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 ]
[ "C" ]
[ 1 ]
1
24
[ [ 4.5682, 0, 0 ], [ 0, 9.1782, 0 ], [ -1.21104203, 0, 3.45722598 ] ]
[ [ -0.18491606, 3.86576606, 2.81255705 ], [ 3.48680982, 8.50938457, 0.83125541 ], [ 0.47586917, 8.50938457, 0.89735758 ], [ 2.15444815, 5.25791543, 2.62597057 ], [ 0.5971888, 5.25791543, 2.5598684 ], [ 1.20270982, 3.92028457, 0.83125541 ], [ 2.75996917, 3.92028457, 0.89735758 ], [ -0.30120407, 7.55586137, 3.1721777 ], [ 3.05284103, 7.55586137, 2.01366127 ], [ 3.65836204, 1.62233863, 0.28504828 ], [ 0.30431694, 1.62233863, 1.44356471 ], [ 1.98289593, 2.96676137, 3.1721777 ], [ 0.76874103, 2.96676137, 2.01366127 ], [ 1.37426204, 6.21143863, 0.28504828 ], [ 2.58841694, 6.21143863, 1.44356471 ], [ 2.70470495, 0.72333394, 1.08394406 ], [ 1.25797403, 0.72333394, 0.64466893 ], [ 0.65245302, 8.45486606, 2.37328192 ], [ 2.09918394, 8.45486606, 2.81255705 ], [ 0.42060495, 5.31243394, 1.08394406 ], [ 3.54207403, 5.31243394, 0.64466893 ], [ 2.93655302, 3.86576606, 2.37328192 ], [ 2.8812888, 0.66881543, 2.5598684 ], [ -0.12965185, 0.66881543, 2.62597057 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1921436714415800413040796470486241620809463724542702728699434939770408536414044822250659549724852450280230365610672263752461860025772369461284690842609856
1
CP2K
DFT-PBE+D3
null
[ [ -2.170831, -0.081524, -1.18367 ], [ 0.345632, 0.627813, 0.226856 ], [ -0.337206, 0.609779, -0.224305 ], [ -0.351766, -0.634514, -0.204489 ], [ 0.329251, -0.586394, 0.314956 ], [ 0.342381, 0.603465, 0.214194 ], [ -0.343566, 0.621322, -0.26225 ], [ -1.161335, -0.103005, -1.168728 ], [ 1.129518, -0.152163, 1.156801 ], [ 1.137916, 0.094445, 1.19302 ], [ -1.181133, 0.163014, -1.11768 ], [ -1.145418, -0.104614, -1.197736 ], [ 1.183729, -0.165866, 1.139698 ], [ 1.170931, 0.131401, 1.131522 ], [ -1.089418, 0.152921, -1.156079 ], [ -2.156355, 0.127838, -1.275315 ], [ 2.16225, 0.08799, 1.194016 ], [ 2.172626, -0.089825, 1.236423 ], [ -2.181114, -0.118994, -1.176932 ], [ -2.165965, 0.064122, -1.279937 ], [ 2.161993, 0.121197, 1.209827 ], [ 2.156462, -0.113377, 1.227985 ], [ 0.35391, -0.643179, 0.268105 ], [ -0.362964, -0.611808, -0.266454 ] ]
null
[ [ -0.028738, 0.000016, 0.003422 ], [ 0.000016, 0.012075, 0.00002 ], [ 0.003422, 0.00002, 0.013588 ] ]
true
null
null
-246.694577
null
1.626012
2.516695
{"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
4258206801440704062049179078036547770812785561881539615906949925035882425544429986919179517681653215000339483709937124369634298290344192062496920478934935
PO_4258206801440704062049179
{"config_type": "SACADA", "hash": "5480344686708096561537003556621919984087037691965353704805655226900476675576603215444544421819610758448878434088449353935440012490552835358450377372329703", "id": "MD_5480344686708096561537003"}
MD_5480344686708096561537003
null
[ "SACADA", "G_A_P_-_2_0_Training_Dataset_SACADA__SACADA_365" ]
[ "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:00
10246946133208068680797762366856613981586327670639468013560599754838440133899768731587643037815744410712390392252600062688184503470720917110214093088107652
CO_1024694613320806868079776
CGM-MLP_natcomm2023_GAP_20
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.
[ "C", "Cu" ]
2
6,178
6,178
400,485
0
6,178
0
6,178
0
6,178
-610.674193
322,139.879783
0
2024-01-12T18:05:32
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9997003633094872, 0.0002996366905127533 ]
MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/b996b7e0
13080048435808369926616504673712039355594112016670053401056446991629712581860863129988650936563782732383834735283550013873920729429116510018161075938492919
DS_qslbmhe4bcgg_0
CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_0
C28
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 ]
[ "C" ]
[ 1 ]
1
28
[ [ 5.713, 0, 0 ], [ 0, 5.713, 0 ], [ 0, 0, 5.713 ] ]
[ [ 0.77099997, 4.99499999, 1.22100001 ], [ 5.032, 0.72399998, 1.31900002 ], [ 0.74099998, 0.72299997, 2.791 ], [ 4.89599998, 4.94599999, 2.73799998 ], [ 4.95800003, 0.73400001, 2.82099999 ], [ 0.70300002, 4.87500002, 2.70599998 ], [ 4.966, 4.92799998, 1.28800002 ], [ 0.82299998, 0.72699999, 1.27699998 ], [ 1.56699997, 4.11599998, 0.39 ], [ 4.23199999, 1.62900002, 0.46299997 ], [ 1.58000002, 1.48500003, 3.64399997 ], [ 4.09700002, 4.20600001, 3.66599999 ], [ 4.03899999, 1.68299998, 3.64000002 ], [ 1.54400001, 3.97199998, 3.39500001 ], [ 4.06699998, 4.23800001, 0.45199999 ], [ 1.58799999, 1.56699997, 0.39400002 ], [ 0.76900002, 3.58299999, 4.78099998 ], [ 4.79899998, 2.16100001, 4.87899998 ], [ 0.81700002, 2.045, 4.86299998 ], [ 4.84699998, 3.69599998, 4.86499999 ], [ 2.91000002, 0.77599999, 5.68 ], [ 3.69100002, 2.86000001, 2.76899998 ], [ 2.80299998, 4.94799999, 5.66900002 ], [ 2.174, 2.93099998, 1.08399999 ], [ 2.77800001, 4.91499999, 4.09999998 ], [ 2.13699998, 2.874, 2.73599998 ], [ 2.94599997, 0.75599998, 4.091 ], [ 3.70800003, 2.89, 1.13099998 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7913970393537070912260476984676234891828706120901704361304435929183291632773929740375340214432610646847453109070939307135955310286756175222564463541317132
1
CP2K
DFT-PBE+D3
null
[ [ -0.111457, -4.421087, -1.064127 ], [ -2.120625, 3.165881, -2.603041 ], [ 1.978909, -0.146795, 1.34797 ], [ 0.074157, -0.557689, 3.462515 ], [ -1.371117, 2.539717, 0.894529 ], [ 1.067435, 0.571042, 1.056914 ], [ -1.435281, 1.371574, -2.810463 ], [ -0.145641, 2.732438, -0.656433 ], [ 0.696902, 0.990467, -1.090024 ], [ -2.425127, -1.130418, -0.678161 ], [ 1.527807, 2.135484, -0.550516 ], [ -0.901191, -2.554829, -2.177572 ], [ 3.888855, -3.416015, -1.944481 ], [ 0.087011, 4.258088, 6.011911 ], [ 1.45811, -3.057024, -2.088339 ], [ 1.973303, 1.367564, 0.140235 ], [ 1.457086, 0.700989, 0.650773 ], [ 1.830876, -1.27031, -0.032831 ], [ 0.223029, -0.256718, -0.58731 ], [ 0.052343, 0.384049, 0.484367 ], [ -0.858925, 2.629614, -0.63864 ], [ -1.923683, 1.547037, 2.004858 ], [ 0.177269, -2.082028, -0.586507 ], [ -2.246748, -3.338487, 1.021488 ], [ 2.277446, -2.23799, -1.072868 ], [ -0.170974, -3.26162, -0.169762 ], [ -4.185018, 3.085579, 0.665881 ], [ -0.844828, 0.343878, 0.995566 ] ]
null
[ [ 0.015446, -0.000361, 0.000877 ], [ -0.000361, 0.022358, -0.00255 ], [ 0.000877, -0.00255, 0.018467 ] ]
true
null
null
-283.10288
null
3.093789
7.367629
{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
MD_4178802015180711158523341
2024-08-16T14:46:15
5147651977784051945800532038598174300859989470213945724956670733586746989286091403551112344304710606141680086409957632324535107636480832593826490968615847
PO_5147651977784051945800532
{"config_type": "SACADA", "hash": "5480344686708096561537003556621919984087037691965353704805655226900476675576603215444544421819610758448878434088449353935440012490552835358450377372329703", "id": "MD_5480344686708096561537003"}
MD_5480344686708096561537003
null
[ "SACADA", "G_A_P_-_2_0_Training_Dataset_SACADA__SACADA_242" ]
[ "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:00
10248854665313035295101896918206532235966406259098283215493546067232112871380076514373668570303104529540785199394237058983869577369226393555617440350341380
CO_1024885466531303529510189
CGM-MLP_natcomm2023_GAP_20
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.
[ "C", "Cu" ]
2
6,178
6,178
400,485
0
6,178
0
6,178
0
6,178
-610.674193
322,139.879783
0
2024-01-12T18:05:32
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9997003633094872, 0.0002996366905127533 ]
MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/b996b7e0
13080048435808369926616504673712039355594112016670053401056446991629712581860863129988650936563782732383834735283550013873920729429116510018161075938492919
DS_qslbmhe4bcgg_0
CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_0
C36
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 ]
[ "C" ]
[ 1 ]
1
36
[ [ 5.89105, 0, 0 ], [ 0, 5.89105, 0 ], [ 0, 0, 7.854733 ] ]
[ [ 1.14960895, 4.25817465, 1.83799181 ], [ 2.31117084, 5.80484037, 7.05544322 ], [ 3.23240735, 3.99288889, 0.24887722 ], [ 4.87664654, 2.74114091, 1.29163229 ], [ 0.72710874, 1.68283145, 4.03054627 ], [ 1.89345416, 0.49726353, 4.45038175 ], [ 4.99023776, 0.71529718, 5.89160744 ], [ 2.20310542, 1.88459991, 2.02117204 ], [ 3.80869932, 1.4804621, 5.28405169 ], [ 0.8976782, 4.0893784, 3.17999651 ], [ 5.46308289, 3.6922097, 4.04705692 ], [ 2.83936828, 0.34150417, 5.79178949 ], [ 1.37032303, 4.8223664, 4.4730348 ], [ 4.41263798, 0.2798072, 1.11572555 ], [ 1.68483441, 4.61039464, 6.76719023 ], [ 0.60658964, 1.53250953, 0.36259804 ], [ 5.7311669, 2.81476136, 6.21541095 ], [ 0.5513905, 3.65990318, 7.18512487 ], [ 2.35825801, 4.93034935, 1.44059731 ], [ 3.7867257, 5.58012627, 2.22228462 ], [ 3.99561055, 0.79940959, 3.95957876 ], [ 5.52867973, 1.54015611, 7.07923521 ], [ 3.95912728, 4.60013832, 5.71520584 ], [ 1.94798761, 0.19327357, 0.46191328 ], [ 2.10468365, 1.50238859, 0.46225104 ], [ 2.12556153, 3.97670617, 5.44821561 ], [ 3.24993912, 2.8290236, 7.42028772 ], [ 0.83245249, 1.52083936, 2.5191464 ], [ 5.59888927, 1.31244936, 1.53388011 ], [ 4.00130131, 5.46993418, 3.59672937 ], [ 0.15766217, 3.41534802, 0.90912251 ], [ 4.25477552, 4.29823379, 4.35733458 ], [ 4.59336951, 5.23183561, 0.05058448 ], [ 4.31279058, 2.03347853, 7.63549169 ], [ 5.77872535, 2.43398156, 4.77314059 ], [ 4.59391737, 5.47090031, 6.62320512 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8878364548848114433150341019733979567662939622935512766305856044384250074003923889350839952918585969978406728240861069462115163435648714209449993994142202
1
CP2K
DFT-PBE+D3
null
[ [ -2.566667, -2.876863, 1.928849 ], [ -3.358274, -2.468696, -3.794101 ], [ 0.685015, 5.810507, 3.493142 ], [ -0.145985, -2.309689, -1.815866 ], [ 3.381849, -4.981658, -1.822366 ], [ -3.878541, -3.512478, 3.210119 ], [ 0.93768, 0.71541, 3.07305 ], [ -3.117234, -2.128199, -0.240838 ], [ 1.264744, -4.75269, -0.620553 ], [ -2.925115, 3.339155, 2.769413 ], [ 1.846764, -1.629792, -2.0727 ], [ -2.535538, 2.986111, -2.849189 ], [ 2.359051, 1.133521, -3.875029 ], [ 4.370962, -0.680268, 1.879302 ], [ -1.708908, -6.375395, -1.975566 ], [ 0.159137, -1.180129, -1.926501 ], [ 4.287964, -0.066234, 1.429563 ], [ 0.382685, 2.204095, 1.632796 ], [ 2.245742, 0.356554, -3.30949 ], [ -3.895626, -1.099667, -2.457415 ], [ -1.503097, 5.337933, 2.330405 ], [ -0.485928, 2.271458, -3.53796 ], [ -3.140027, -1.647403, -3.668556 ], [ 1.626145, -2.973869, 0.66843 ], [ -1.431407, 8.957669, 6.204854 ], [ -0.23833, 3.073134, 1.467055 ], [ -1.90042, -5.521306, 0.635299 ], [ 1.859462, 0.604808, 3.206062 ], [ 0.293021, 0.717342, 0.779823 ], [ 0.782172, -3.298744, -3.105616 ], [ 3.765589, 4.7807, -3.914715 ], [ 2.71362, 2.282106, 0.306351 ], [ -3.802913, -1.728556, 3.910157 ], [ 2.21562, 1.785334, 4.777354 ], [ 0.943977, 4.40892, 1.744471 ], [ 0.510109, -1.561933, -4.249459 ] ]
null
[ [ 0.002977, -0.011069, -0.009226 ], [ -0.011069, 0.038642, -0.000307 ], [ -0.009226, -0.000307, 0.012141 ] ]
true
null
null
-322.386763
null
4.78164
10.990404
{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
MD_4178802015180711158523341
2024-08-16T14:29:48
8631927307971551461245938973606337931282431868100453963503863586094255775846161867043076769401966718564971146300438122840935869739042530082680971553879781
PO_8631927307971551461245938
{"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"}
MD_9321007856532242169222229
null
[ "Amorphous_Bulk", "Amorphous_Carbon_Training_Set_782", "G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_934" ]
[ "DS_taxwl7jo4f8a_0", "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:00
10278553372900547852095527866557200204713423677376993382707490645314523344435653010830813080851155716448759789784824129649600135607089249563441095451916786
CO_1027855337290054785209552
CGM-MLP_natcomm2023_GAP_20
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.
[ "C", "Cu" ]
2
6,178
6,178
400,485
0
6,178
0
6,178
0
6,178
-610.674193
322,139.879783
0
2024-01-12T18:05:32
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9997003633094872, 0.0002996366905127533 ]
MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/b996b7e0
13080048435808369926616504673712039355594112016670053401056446991629712581860863129988650936563782732383834735283550013873920729429116510018161075938492919
DS_qslbmhe4bcgg_0
CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_0
C36
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 ]
[ "C" ]
[ 1 ]
1
36
[ [ 7.040347, 0, 0 ], [ 0, 7.040347, 0 ], [ 0, 0, 9.38713 ] ]
[ [ 4.80647306, 5.62537806, 9.30502077 ], [ 5.14654998, 4.15012263, 3.61737748 ], [ 6.5707981, 4.28428348, 7.81620318 ], [ 0.05185216, 2.6664047, 0.27386013 ], [ 0.38424806, 3.02244913, 1.60096563 ], [ 6.70255115, 0.18823072, 2.53402758 ], [ 5.02301301, 5.41590662, 3.56465936 ], [ 4.80563526, 2.01299714, 9.08374735 ], [ 2.52418969, 2.86787831, 8.06361038 ], [ 1.09968108, 0.23577418, 2.84099612 ], [ 2.00392917, 6.10139704, 2.59750336 ], [ 5.44322316, 2.87749542, 3.45623801 ], [ 4.80055213, 0.2543607, 1.84600728 ], [ 5.47023697, 6.56997438, 2.89812619 ], [ 1.40992101, 2.48703074, 4.36905192 ], [ 2.1798956, 2.06682763, 6.92887533 ], [ 1.37849994, 4.05195907, 1.73850586 ], [ 1.61593565, 5.32712784, 7.44294273 ], [ 2.51391078, 0.67994967, 6.91870907 ], [ 4.07274217, 6.40295622, 0.83220662 ], [ 6.27768029, 2.45919321, 2.45623644 ], [ 1.39831852, 1.4599286, 3.44877524 ], [ 2.76266736, 5.80007723, 1.18560391 ], [ 5.73689012, 5.07257705, 8.64704867 ], [ 6.02239731, 1.67148398, 0.22672735 ], [ 3.77685047, 2.48904428, 8.51168626 ], [ 5.90916037, 1.19557765, 1.71018489 ], [ 1.10755219, 4.06701837, 5.66186623 ], [ 0.39447768, 3.57318731, 8.66540051 ], [ 1.50516283, 4.78261332, 2.98198143 ], [ 0.45777744, 4.84971487, 6.69810213 ], [ 1.64852541, 2.7553102, 5.83639175 ], [ 2.44175427, 6.47318369, 7.02623864 ], [ 1.29883138, 3.95937851, 4.17520768 ], [ 2.09261642, 4.64679799, 0.6660732 ], [ 1.81105182, 4.18264903, 8.64862571 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7310176920360804753470665112150434615268186701396601912014680023517842766952534921881519658500098869945512354491026908514460537722119874347197047487987359
1
CP2K
DFT-PBE+D3
null
[ [ 1.383266, 0.504482, -1.212907 ], [ 0.43514, 0.918364, -0.205028 ], [ 1.036613, 0.435933, 0.009068 ], [ -1.443659, -1.19104, 0.082775 ], [ -0.547582, -0.04815, 0.544953 ], [ -1.116497, -1.705098, 1.0824 ], [ 0.35924, 0.280868, -0.185967 ], [ -0.705004, 0.563717, -1.923006 ], [ 2.357372, 0.938709, 0.791399 ], [ 1.412602, 0.613867, 0.692486 ], [ 0.797032, 0.449878, -0.990562 ], [ 0.692571, 0.542116, -0.60251 ], [ -1.742894, -1.038677, 0.392725 ], [ 0.434346, -1.435095, 1.066379 ], [ 1.225013, -1.749557, -1.973439 ], [ 0.206805, -0.271979, 0.018663 ], [ -0.781491, -0.442492, 0.372237 ], [ 1.528652, 0.604287, -0.087857 ], [ -0.289052, -0.191996, -0.075664 ], [ -1.876178, -1.211253, 1.318748 ], [ 0.374715, 0.905011, -0.170774 ], [ 0.149537, -0.215711, 1.524633 ], [ 1.15712, 1.81374, 1.740903 ], [ -2.219078, 0.118431, -0.744792 ], [ 0.952449, 1.646609, 1.908852 ], [ 0.419991, -0.78279, 2.08172 ], [ -0.582135, 0.621314, -3.788583 ], [ 0.499556, -0.188308, -1.129081 ], [ -0.537378, 0.468339, -0.723951 ], [ -0.162351, -1.667726, 2.061738 ], [ 0.225056, 0.75243, 1.859402 ], [ -1.865816, -0.381692, -1.357899 ], [ -1.892773, -1.383449, 1.114066 ], [ -0.471173, 2.535794, -1.24884 ], [ 0.033156, -0.537164, 0.02156 ], [ 0.439446, -0.264531, -2.250096 ] ]
null
[ [ -0.014674, -0.00406, 0.010737 ], [ -0.00406, -0.020786, -0.002381 ], [ 0.010737, -0.002381, -0.013221 ] ]
true
null
null
-346.630468
null
1.811295
3.883075
{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
MD_4178802015180711158523341
2024-08-16T15:18:35
9790202169277513488071881462271857784777980097918853663610272325064550992218929525241328142489126733815036827575644328624280861501966472826836609147168757
PO_9790202169277513488071881
{"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"}
MD_9321007856532242169222229
null
[ "Amorphous_Bulk", "Amorphous_Carbon_Testing_Set_184", "G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_1130" ]
[ "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_wt0m3lxcdy52_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:00
10284934163626285902420093545589177362666999469531822491506143533502053326978597691000131351606633508371802591265793149147865723504710224234009653456117732
CO_1028493416362628590242009
CGM-MLP_natcomm2023_GAP_20
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.
[ "C", "Cu" ]
2
6,178
6,178
400,485
0
6,178
0
6,178
0
6,178
-610.674193
322,139.879783
0
2024-01-12T18:05:32
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9997003633094872, 0.0002996366905127533 ]
MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/b996b7e0
13080048435808369926616504673712039355594112016670053401056446991629712581860863129988650936563782732383834735283550013873920729429116510018161075938492919
DS_qslbmhe4bcgg_0
CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_0
C36
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 ]
[ "C" ]
[ 1 ]
1
36
[ [ 5.644235, 0, 0 ], [ 0, 5.644235, 0 ], [ 0, 0, 7.525647 ] ]
[ [ 4.80875276, 1.26943925, 2.7223727 ], [ 4.94603184, 3.12716582, 3.33369606 ], [ 5.45968545, 3.69532581, 0.67836182 ], [ 4.00077487, 1.32422219, 5.00426928 ], [ 5.44440086, 1.43299789, 4.79899973 ], [ 0.68468522, 1.58379492, 0.99196306 ], [ 3.40882444, 3.28868125, 3.31443793 ], [ 2.79314, 4.37120037, 6.51734576 ], [ 3.41293344, 4.35557713, 0.6106912 ], [ 3.33344004, 2.49186767, 5.79991831 ], [ 3.00636226, 0.79275538, 4.57688026 ], [ 4.51811417, 0.24865677, 1.89165416 ], [ 0.06538282, 4.69218237, 3.47225074 ], [ 5.37178778, 2.92672775, 4.78860681 ], [ 4.63581904, 3.88838122, 5.79243782 ], [ 1.26573663, 1.98654495, 7.02364119 ], [ 3.34761836, 1.84955372, 0.66270095 ], [ 2.2051236, 5.46405409, 2.56822487 ], [ 2.90003616, 1.81052948, 7.0301885 ], [ 2.51032431, 0.90736157, 3.34069491 ], [ 1.01376105, 4.8910965, 2.29948402 ], [ 1.76576505, 2.59010558, 1.59847753 ], [ 3.18228742, 4.55766332, 3.74374598 ], [ 0.90404841, 3.31009548, 6.44679282 ], [ 3.40614343, 0.06534895, 1.13203792 ], [ 3.02311435, 2.80181519, 1.49945506 ], [ 0.79424546, 3.82908289, 1.5618201 ], [ 4.99342648, 2.24507913, 1.01772335 ], [ 0.32009021, 0.28752862, 1.21147865 ], [ 2.18488901, 2.46762003, 3.35263811 ], [ 1.26225978, 5.09073874, 6.67693463 ], [ 5.38454939, 3.76035304, 6.78553725 ], [ 0.06948053, 0.5005364, 3.97571653 ], [ 1.0445955, 3.73405655, 4.31692184 ], [ 3.09822219, 3.72993626, 5.28766257 ], [ 1.03038332, 0.58391869, 5.8730676 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4018215251928928551085220771851259974044812808260931739311842803876095837832891797922395396029430829614801768398223770161550841570703001663585841997180303
1
CP2K
DFT-PBE+D3
null
[ [ 3.10717, 0.731366, 1.074443 ], [ -3.855791, 0.449755, 2.434659 ], [ -8.179991, -2.138188, -1.030545 ], [ 5.052561, 5.876332, 8.898798 ], [ -2.836909, 0.822688, 9.338051 ], [ 2.119865, 4.836501, -3.007621 ], [ 1.62281, -2.910297, -4.95696 ], [ -4.076183, 3.725436, 5.792185 ], [ -0.902799, -0.278993, -4.412813 ], [ 1.2694, -8.126006, 0.084124 ], [ -6.043782, -4.440647, -3.08371 ], [ 3.327823, -0.584727, -2.203683 ], [ 2.73041, 2.65994, 2.682319 ], [ 3.762292, 1.352935, -5.778173 ], [ -4.416398, -3.140895, -7.945434 ], [ 3.774523, -2.774483, -2.48947 ], [ 11.509717, -4.56512, 1.805122 ], [ 7.199638, 0.165511, 2.180601 ], [ -6.051043, 3.429566, -8.812343 ], [ -2.435589, 4.610225, 1.573579 ], [ -3.752467, 5.269753, -2.119023 ], [ -14.665196, 0.754356, 4.315322 ], [ -3.093061, 0.839386, 1.477245 ], [ 9.328636, -0.78441, -1.083174 ], [ -2.059654, -3.800453, 3.070549 ], [ 3.242384, 7.802227, 0.954053 ], [ 3.806707, -5.565914, -1.511793 ], [ 0.767905, 0.790858, -1.055775 ], [ -1.91802, -5.771892, 4.026378 ], [ -1.042798, -1.396661, -1.24133 ], [ 4.234014, -1.25729, -3.282874 ], [ -1.688891, 2.216926, 8.29386 ], [ 0.847501, -4.231763, -10.320284 ], [ -1.164418, -3.271075, 1.911996 ], [ 0.648282, 5.273648, 2.082019 ], [ -0.226275, 3.406325, 2.351439 ] ]
null
[ [ 0.0736, 0.004332, 0.004916 ], [ 0.004332, 0.045005, 0.021241 ], [ 0.004916, 0.021241, 0.054935 ] ]
true
null
null
-306.794771
null
7.008691
15.305523
{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
MD_4178802015180711158523341
2024-08-16T15:23:20
2275468920614919992901218046006686137234772093061664414145823387548657071110223562142657848377247459371955773021932922872250208994652339720633193475909235
PO_2275468920614919992901218
{"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"}
MD_9321007856532242169222229
null
[ "Amorphous_Bulk", "Amorphous_Carbon_Training_Set_1953", "G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_2331" ]
[ "DS_taxwl7jo4f8a_0", "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:04
10294393687968115041174370957356054757330338445401962230524699473371976033404558523463805588017441244283360536205414712175344663651637552824588426939822591
CO_1029439368796811504117437
CGM-MLP_natcomm2023_GAP_20
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.
[ "C", "Cu" ]
2
6,178
6,178
400,485
0
6,178
0
6,178
0
6,178
-610.674193
322,139.879783
0
2024-01-12T18:05:32
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9997003633094872, 0.0002996366905127533 ]
MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/b996b7e0
13080048435808369926616504673712039355594112016670053401056446991629712581860863129988650936563782732383834735283550013873920729429116510018161075938492919
DS_qslbmhe4bcgg_0
CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_0
C96
C
A
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 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
96
[ [ 25.12, 0, 0 ], [ 0, 4.36476804, 0 ], [ 0, 0, 8.24 ] ]
[ [ 23.53200001, 0.945, 4.25400003 ], [ 6.27100001, 0.83000001, 5.49299997 ], [ 4.09699991, 2.45999998, 2.85699999 ], [ 3.42800005, 3.68700001, 3.553 ], [ 21.50100003, 4.17599998, 3.57200004 ], [ 22.27700004, 3.10399999, 4.28599999 ], [ 5.32900001, 0.17699999, 2.72699998 ], [ 4.94799994, 2.93999999, 5.44199997 ], [ 23.47800005, 0.76199998, 5.65800004 ], [ 21.47500008, 3.919, 6.30599998 ], [ 5.449, 0.37699999, 1.31999996 ], [ 3.75200007, 3.78300002, 4.83499996 ], [ 3.31800007, 3.43099999, 0.61599999 ], [ 23.22900006, 0.67499999, 0.155 ], [ 4.97300012, 2.98600001, 6.97000003 ], [ 3.81700008, 3.79499999, 7.584 ], [ 21.44099991, 4.03400003, 7.75999998 ], [ 22.08400007, 3.06699998, 0.271 ], [ 6.05100005, 0.79700001, 6.89799998 ], [ 3.9380001, 2.45699999, 1.38100002 ], [ 23.38999992, 0.80800001, 1.50099997 ], [ 22.28800009, 3.032, 5.69500003 ], [ 21.6790001, 4.31400003, 2.22599999 ], [ 22.17099992, 3.09100001, 1.59299998 ], [ 10.21500002, 3.065, 7.10399998 ], [ 22.88399997, 2.07400002, 3.57499997 ], [ 22.89500002, 1.94300002, 6.31000001 ], [ 5.0109999, 1.63799998, 4.87300004 ], [ 5.06200003, 1.74700002, 7.60299996 ], [ 22.72100006, 1.96500002, 7.70400003 ], [ 22.79600009, 1.934, 2.19400003 ], [ 4.89600004, 1.48899998, 0.71000001 ], [ 7.71799993, 1.81200002, 3.45699996 ], [ 10.27400012, 3.08100002, 3.10700003 ], [ 4.83200005, 1.396, 3.46099998 ], [ 8.9269999, 3.803, 3.55500001 ], [ 6.5349999, 3.99499999, 3.56800001 ], [ 11.37599995, 0.905, 3.06900003 ], [ 10.12099998, 3.11300001, 5.613 ], [ 7.5229999, 1.68599999, 4.96100003 ], [ 8.76299996, 0.93699999, 5.52500001 ], [ 8.94699995, 3.84000001, 5.17099997 ], [ 11.47699993, 0.90300002, 5.639 ], [ 6.19599998, 3.86900001, 5.034 ], [ 7.50399988, 1.50099999, 7.60399997 ], [ 8.87600002, 0.93900001, 3.013 ], [ 8.92799993, 3.77100001, 7.68900002 ], [ 8.87900011, 0.84500002, 7.03999998 ], [ 6.34399998, 3.64000001, 7.53600003 ], [ 10.23600009, 3.01999999, 1.51100003 ], [ 7.81899991, 1.843, 0.85699996 ], [ 8.86199989, 0.85999998, 1.429 ], [ 8.9620001, 3.73800001, 1.00199999 ], [ 11.50499994, 0.81200002, 1.50399998 ], [ 6.4130001, 3.89900002, 0.85200001 ], [ 10.16599994, 1.61600002, 3.55900004 ], [ 7.53299992, 3.23300001, 2.95799998 ], [ 7.59099999, 3.007, 5.58000003 ], [ 10.13899996, 1.71899999, 5.06400003 ], [ 10.13999999, 1.63700001, 7.57300002 ], [ 7.5969999, 2.95700002, 7.042 ], [ 7.56600006, 3.13, 1.47400004 ], [ 10.09600005, 1.48800001, 0.88199996 ], [ 12.80499988, 1.52, 3.54300002 ], [ 15.61200012, 3.31099999, 2.99100003 ], [ 17.45700006, 0.076, 3.62100002 ], [ 13.90100005, 0.829, 3.05899997 ], [ 11.61000003, 3.719, 3.58 ], [ 16.70700001, 1.05999998, 2.92500002 ], [ 15.46400011, 3.28899999, 5.69300001 ], [ 11.35200005, 0.86099999, 7.16499996 ], [ 12.75800011, 1.59700001, 5.085 ], [ 14.70700012, 4.34276804, 5.01200002 ], [ 12.79599989, 1.69999998, 1.03699996 ], [ 16.56499992, 1.025, 5.73200002 ], [ 11.45400006, 3.74200001, 5.14300004 ], [ 12.74399998, 1.552, 7.75899997 ], [ 15.06899992, 3.025, 7.01199997 ], [ 13.9860001, 3.84899999, 7.66400002 ], [ 13.90300011, 0.742, 7.22800003 ], [ 11.424, 3.78900001, 7.65599997 ], [ 16.43000001, 0.88899998, 7.21200001 ], [ 15.30600008, 3.12800002, 1.61699997 ], [ 14.08099992, 0.98600001, 1.66999998 ], [ 13.76100001, 0.64599999, 5.81499997 ], [ 14.05399994, 3.89800001, 0.93599998 ], [ 16.52999997, 0.91700001, 1.64699999 ], [ 11.43199996, 3.77800001, 1.068 ], [ 16.17500011, 2.22200001, 3.61499998 ], [ 12.70499992, 2.98300002, 2.91200001 ], [ 12.58000004, 2.82200001, 5.73 ], [ 16.03400004, 2.15000002, 5.06100001 ], [ 15.28299996, 1.709, 7.81700001 ], [ 12.72000008, 3.04199999, 7.30600004 ], [ 12.7779999, 3.11000002, 1.40900004 ], [ 15.45599989, 1.792, 1.16799998 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1660151610485846227540410855624293521008943016811491179677676750227364220740778978253883261367224229322964610503506801380731973132889381883246435614652468
1
CP2K
DFT-PBE+D3
null
[ [ -1.275227, 0.068027, 2.981445 ], [ -3.580256, 4.228255, -0.36607 ], [ -2.516898, 1.53816, -1.462345 ], [ 2.568875, -3.100485, -0.155862 ], [ 2.22023, -1.719398, 1.280478 ], [ -0.674696, 0.641569, -1.779382 ], [ 1.843337, 3.250973, 3.63264 ], [ -2.387486, 4.134121, 0.792951 ], [ -1.862304, 2.193478, -3.179367 ], [ -1.438218, 1.887284, 5.376224 ], [ 0.925466, -1.150436, 3.26197 ], [ 0.693334, -0.563159, 0.942871 ], [ 2.799603, 0.599472, -4.679107 ], [ -0.413595, 3.780183, 1.071918 ], [ -1.880501, 2.39383, -0.130603 ], [ -2.725366, -1.614543, 3.382264 ], [ -0.272505, 0.132428, -4.165151 ], [ 0.48505, -2.072415, -5.947177 ], [ 3.609972, 0.102268, 5.077056 ], [ 1.747444, -1.433187, 1.023729 ], [ -2.148826, 0.389401, -1.823064 ], [ 1.227765, 0.050201, -3.225152 ], [ 0.826177, -1.523881, 1.009858 ], [ 0.113743, -0.868709, 3.074049 ], [ -2.213454, -0.59935, 1.754597 ], [ 1.300893, -1.586436, 1.589063 ], [ 0.384066, -0.746527, 1.459711 ], [ 1.94828, -3.733186, -2.283601 ], [ 1.564343, -4.960865, 0.132484 ], [ 1.574702, -2.515516, 2.672672 ], [ -0.166105, 1.879544, -0.346783 ], [ -3.763561, 2.40274, -0.396313 ], [ -0.948456, -3.2823, 2.586053 ], [ -3.483254, -1.435713, -2.942469 ], [ -1.165944, 1.217081, 1.096579 ], [ 1.232133, 1.505005, 1.248667 ], [ -5.429952, 1.355243, -2.070241 ], [ 3.300448, -2.914199, -1.666844 ], [ 1.892544, -0.532019, 0.178558 ], [ 1.82943, -1.797781, -0.342373 ], [ 2.769651, -1.292706, 1.605031 ], [ -4.284132, 0.188521, -5.183157 ], [ -3.182395, -1.494752, -0.25974 ], [ 5.041943, -3.933653, -3.800674 ], [ 3.283878, 2.893718, 1.45392 ], [ -0.08975, 0.295115, -1.129879 ], [ -0.29743, -0.4278, -2.241106 ], [ -2.792443, 0.52332, 2.317555 ], [ -0.869992, 4.275272, 1.361216 ], [ -1.682465, -1.022665, 1.048707 ], [ -2.013904, -5.558802, -1.625672 ], [ -0.182232, 1.016738, 1.934938 ], [ -1.511895, 2.689312, -2.494634 ], [ -2.419047, 2.822454, 1.422858 ], [ 1.558489, -2.264964, -4.581764 ], [ 0.792268, 1.548166, 0.540975 ], [ 0.786599, -3.545198, -0.008807 ], [ -0.987826, 2.85406, -0.552719 ], [ -0.230589, -3.002432, 0.304018 ], [ -0.842368, -1.509844, 2.095868 ], [ -0.399071, 0.538976, 1.840867 ], [ -2.378739, 1.234676, -0.627661 ], [ 4.914456, 3.647464, 1.420025 ], [ -0.302907, 2.903403, 2.1334 ], [ 0.522595, -0.983188, -1.202832 ], [ -0.523593, -0.53926, 1.705029 ], [ 1.175535, -2.090622, 1.197431 ], [ -2.848465, 1.841734, 0.518215 ], [ 2.184972, 1.559392, 3.439893 ], [ -1.66095, -1.205985, -0.457347 ], [ 3.455953, 0.138914, -0.4958 ], [ 2.56364, -2.710181, 0.929032 ], [ -0.852209, -0.05379, 0.642175 ], [ -0.642145, -3.784703, -1.273936 ], [ -0.034136, 0.156605, 2.368588 ], [ 2.171461, 0.485299, -1.231479 ], [ -1.275846, 1.137022, 0.719397 ], [ 0.638833, 0.386595, 2.169459 ], [ 2.482441, -5.78427, 3.652441 ], [ -0.847974, 6.869639, -2.146582 ], [ 0.455536, 0.290549, 2.378974 ], [ -0.727401, 1.037478, -2.421759 ], [ -1.489468, 3.932582, 1.373468 ], [ -0.282411, -2.476786, -1.999146 ], [ 1.244447, 2.106728, -5.699214 ], [ 2.210818, -0.789552, 2.435891 ], [ -1.357633, 0.364737, -4.58306 ], [ 2.50474, -0.153929, -4.692485 ], [ -1.630015, -0.127616, 1.655452 ], [ 0.939147, 1.474965, 1.822447 ], [ -0.692862, 5.896886, 1.984069 ], [ 2.225277, 0.044588, -0.3018 ], [ 3.42689, -0.723289, -2.967055 ], [ -1.76433, -2.413824, -5.454114 ], [ -1.537796, -0.206536, 4.428322 ], [ -0.569847, -2.684917, -4.015303 ] ]
null
[ [ 0.010685, 0.01812, -0.019277 ], [ 0.01812, -0.082252, -0.001411 ], [ -0.019277, -0.001411, 0.042771 ] ]
true
null
null
-940.930709
null
3.737872
7.439082
{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
MD_4178802015180711158523341
2024-08-16T15:10:59
3064158887108389830350869401087951950256371365184316982697324906585961593078291443459314876297959058268160658580631798775573298546378014937180713096830221
PO_3064158887108389830350869
{"config_type": "Surfaces", "hash": "6245216401569925293685232334589394062510256869334743914640039563920954603535820268857743820977918862178880609373714384533715302441919421214280366424268207", "id": "MD_6245216401569925293685232"}
MD_6245216401569925293685232
null
[ "Surfaces", "G_A_P_-_2_0_Training_Dataset_Surfaces__Surfaces_231" ]
[ "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:08
10295029637517544979842108763086783878738769656625935075528749274449717599892409102807776740963217002539754575680188585388346021866258666552746635432121444
CO_1029502963751754497984210
CGM-MLP_natcomm2023_GAP_20
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.
[ "C", "Cu" ]
2
6,178
6,178
400,485
0
6,178
0
6,178
0
6,178
-610.674193
322,139.879783
0
2024-01-12T18:05:32
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9997003633094872, 0.0002996366905127533 ]
MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/b996b7e0
13080048435808369926616504673712039355594112016670053401056446991629712581860863129988650936563782732383834735283550013873920729429116510018161075938492919
DS_qslbmhe4bcgg_0
CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_0
C80
C
A
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
[ "C" ]
[ 1 ]
1
80
[ [ 9.114024, 0, 0 ], [ 0, 9.114024, 0 ], [ 0, 0, 11.39253 ] ]
[ [ 2.08229929, 1.4279306, 9.62454605 ], [ 0.70370291, 8.9455057, 10.57733752 ], [ 0.06302348, 6.47963359, 7.72167455 ], [ 5.6534382, 0.84753132, 0.57195058 ], [ 1.35401586, 0.92176505, 8.70520306 ], [ 0.60263749, 6.16618408, 6.16380304 ], [ 4.47281665, 5.95343542, 4.41535728 ], [ 4.49102647, 2.70532486, 2.11697132 ], [ 7.33832048, 6.31569964, 9.22853032 ], [ 6.67718006, 2.83936481, 10.31180043 ], [ 2.07102524, 3.36668401, 0.67144154 ], [ 3.32153313, 8.24656942, 11.30265433 ], [ 4.37092186, 7.76257829, 3.45715437 ], [ 5.57287934, 1.89295544, 11.1195422 ], [ 4.67758142, 2.95824814, 0.75887921 ], [ 8.0562048, 1.45793396, 7.96752535 ], [ 3.63381605, 5.4728985, 0.96667896 ], [ 3.38721791, 2.15175727, 9.1715221 ], [ 6.06958454, 3.71010955, 9.06242723 ], [ 7.40660274, 4.72528423, 4.50650891 ], [ 5.50971916, 0.01856527, 1.4340575 ], [ 5.9405573, 6.6822748, 9.21822008 ], [ 6.72643225, 4.19573209, 5.711212 ], [ 6.57423716, 6.80246143, 5.49543748 ], [ 7.68630303, 6.29170242, 7.82533518 ], [ 4.47130372, 4.8863108, 3.65805024 ], [ 3.79606391, 3.41599999, 9.93495832 ], [ 3.10066388, 7.9782799, 9.45947969 ], [ 0.15633285, 1.80197014, 8.31325446 ], [ 5.23633489, 5.98268232, 7.24194651 ], [ 7.92977506, 2.50248314, 6.79969989 ], [ 1.73577498, 5.56236176, 5.14482098 ], [ 4.39860115, 3.72892089, 3.13234195 ], [ 9.05086381, 6.18865015, 1.39707735 ], [ 8.00354397, 2.64056972, 10.99665098 ], [ 0.4601853, 2.8880337, 7.35778575 ], [ 2.36468821, 6.42844012, 2.59854495 ], [ 6.37899654, 5.54403346, 6.37712816 ], [ 6.21939175, 0.08446877, 8.99698854 ], [ 1.47823089, 5.91049925, 3.82591917 ], [ 3.18631747, 7.685182, 2.64060617 ], [ 6.462481, 2.60945444, 6.62590684 ], [ 4.88810626, 5.8745262, 8.51746556 ], [ 5.31126128, 7.0773404, 5.06101753 ], [ 2.54906492, 5.34469152, 1.61453796 ], [ 5.69670247, 3.43844783, 7.67079551 ], [ 3.81492994, 1.71391044, 4.39049878 ], [ 7.5927658, 5.46975416, 3.4307237 ], [ 6.54561912, 7.94554233, 6.77655026 ], [ 0.12439731, 2.32678299, 0.18615394 ], [ 2.19894057, 8.33606003, 8.48647788 ], [ 4.3918112, 8.59936418, 6.86246133 ], [ 8.45063242, 6.75630802, 10.23876292 ], [ 4.12240977, 2.43633355, 7.70205662 ], [ 8.4339811, 6.5707556, 0.22320245 ], [ 5.24234103, 7.41327421, 6.84353834 ], [ 8.17329267, 6.03293705, 2.36348288 ], [ 0.90258002, 4.40705896, 6.01032287 ], [ 5.43354414, 0.33789333, 6.74647399 ], [ 1.42997214, 1.90194187, 0.25045338 ], [ 1.62815659, 0.84941792, 10.77645616 ], [ 6.08984501, 6.21697653, 1.20558031 ], [ 5.55129733, 8.12368504, 9.59816095 ], [ 6.72830062, 7.1897072, 1.89530686 ], [ 3.29965948, 3.48789141, 11.29774415 ], [ 6.7353731, 0.18039388, 7.62087345 ], [ 4.82078097, 5.885381, 1.17306603 ], [ 5.36816925, 8.37592477, 2.4020352 ], [ 4.79137913, 4.46275476, 9.36794071 ], [ 0.25075414, 7.94522333, 9.75978678 ], [ 3.98988274, 2.35947499, 3.24364696 ], [ 1.00372746, 7.54406045, 8.47497142 ], [ 1.54473593, 4.51131428, 1.37875816 ], [ 2.92881895, 2.94905209, 7.10343613 ], [ 8.74414956, 3.62495722, 6.53042605 ], [ 2.910199, 8.07986481, 1.19302574 ], [ 3.74735856, 2.11955742, 5.84281851 ], [ 4.05935895, 8.47819323, 10.31497894 ], [ 1.72677033, 3.55043185, 7.20140049 ], [ 5.35329516, 1.58131962, 6.12394058 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5092983397623070526583574758212922172781727463995031974998503454896757287395592838705147996601449695449249965957013872229161291105454080824130528772216080
1
CP2K
DFT-PBE+D3
null
[ [ 9.881541, 4.455887, -0.332929 ], [ -1.865236, -1.206361, -0.546943 ], [ 3.155728, 2.66861, -4.537562 ], [ 1.517037, 4.254684, -5.35639 ], [ -4.587052, -1.634384, -4.946083 ], [ 2.003932, -3.764896, 2.110572 ], [ 2.096196, 1.130718, -0.562132 ], [ 2.561874, 3.807612, -5.473051 ], [ 0.313963, 1.193109, -0.956237 ], [ 1.144841, -1.873737, 1.400687 ], [ -0.893207, -2.233304, -1.739593 ], [ -4.789038, -1.1265, 12.606569 ], [ 2.251771, 1.688205, -3.232687 ], [ 0.688573, 3.67806, 2.323632 ], [ -1.588589, -2.24256, -3.957645 ], [ -5.100913, -0.559509, -6.367461 ], [ 4.802218, -1.312423, -3.877271 ], [ 1.049989, 3.137462, 2.576314 ], [ -1.066138, -1.311672, 0.792791 ], [ -1.508096, 0.050814, -0.165779 ], [ -0.946497, 0.242148, 0.417468 ], [ -2.795628, 2.687894, 2.495765 ], [ 0.716088, 3.615592, -2.308307 ], [ 3.140891, 1.195022, 1.666276 ], [ 3.547202, 0.182315, 1.214466 ], [ 0.467478, 2.906811, 2.677573 ], [ -1.292297, -0.370897, -1.816947 ], [ 0.318095, 2.157652, -2.704993 ], [ 5.981277, -2.856301, 0.00509 ], [ 0.368831, 0.691869, -2.517162 ], [ -6.931874, -1.640641, 0.16604 ], [ -5.614333, 1.249038, 1.305651 ], [ -0.539814, -1.033106, -1.596821 ], [ -0.16838, -0.84292, -4.824667 ], [ 2.37928, -0.743431, -0.067558 ], [ 6.757154, 1.281184, 5.401417 ], [ -2.720007, -1.231924, 4.620944 ], [ 1.051487, -1.637005, -0.237036 ], [ -1.055949, -2.950447, 0.408554 ], [ 4.266182, 0.63349, -2.902859 ], [ -1.888038, -1.848451, -2.818993 ], [ -2.492662, 4.572787, -3.422841 ], [ -0.383346, -3.315522, 6.627738 ], [ -5.960928, -1.91577, -3.262088 ], [ -2.995577, 5.273225, 3.673144 ], [ 0.261805, -3.413105, 3.880161 ], [ -1.504525, 0.420489, 5.089385 ], [ 1.892923, -2.383977, 1.603798 ], [ 4.87877, -0.109694, -0.84188 ], [ -8.043688, 1.14858, -2.725282 ], [ -0.763081, -1.218627, 0.105119 ], [ -1.870804, -2.594845, -0.039004 ], [ -1.388057, 1.857408, 0.464509 ], [ -2.355668, 1.951896, 3.556854 ], [ 2.223806, -0.488637, -1.033182 ], [ -3.550756, -1.549498, -0.042069 ], [ -4.119145, 1.204197, 4.51077 ], [ 0.643318, 2.974137, 1.746023 ], [ 1.88177, 4.203431, -0.63217 ], [ -2.068931, 6.628965, 4.082708 ], [ 0.336137, -1.174844, 1.242846 ], [ -2.509301, 0.712756, 0.470274 ], [ 1.228714, 1.091982, -0.121363 ], [ 0.423056, -1.218582, 0.804014 ], [ 4.62307, 0.791848, 3.08571 ], [ 1.370212, -0.523343, 3.405621 ], [ 2.588931, 0.392157, -1.545686 ], [ 1.052839, -6.442723, 6.478684 ], [ 0.565311, -1.642057, -1.351285 ], [ 0.101578, -2.287362, 0.479819 ], [ -1.986007, -2.651135, 6.09849 ], [ -5.053397, -2.648127, 0.431957 ], [ -3.103706, -4.741455, -1.132402 ], [ 5.294385, -2.639263, -3.94957 ], [ 0.180242, -3.219053, -0.253851 ], [ 2.959834, 0.901778, -0.989023 ], [ 1.507181, -0.717748, -4.651429 ], [ 4.814786, -1.843491, -8.717436 ], [ -2.535376, 0.606151, -3.078226 ], [ -1.385264, 3.489459, 1.498708 ] ]
null
[ [ -0.022355, 0.003859, -0.001241 ], [ 0.003859, -0.049016, -0.00849 ], [ -0.001241, -0.00849, -0.029787 ] ]
true
null
null
-714.772444
null
4.696974
13.532534
{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
MD_4178802015180711158523341
2024-08-16T15:18:57
3644106540823439645261133103454393209412687468978006909182997390048052719093900714100792108068169356678578548371026592833097848798608533833361197494253105
PO_3644106540823439645261133
{"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"}
MD_9321007856532242169222229
null
[ "Amorphous_Bulk", "Amorphous_Carbon_Training_Set_867", "G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_1035" ]
[ "DS_taxwl7jo4f8a_0", "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:00
10308174153570350437048617953326822195806593391834937433983659751340581180287780937560461896943670997542802296464321073441182777947925366595450286047531189
CO_1030817415357035043704861
CGM-MLP_natcomm2023_GAP_20
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.
[ "C", "Cu" ]
2
6,178
6,178
400,485
0
6,178
0
6,178
0
6,178
-610.674193
322,139.879783
0
2024-01-12T18:05:32
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9997003633094872, 0.0002996366905127533 ]
MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/b996b7e0
13080048435808369926616504673712039355594112016670053401056446991629712581860863129988650936563782732383834735283550013873920729429116510018161075938492919
DS_qslbmhe4bcgg_0
CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_0
C170
C
A
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 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
170
[ [ 23.21067156, 0.01682775, -0.02332487 ], [ 11.6137039, 21.4393474, -0.04689367 ], [ -0.01477531, -0.02514925, 15.37901619 ] ]
[ [ 17.77593604, 10.65157875, 7.65207799 ], [ 11.60088123, 11.3665531, 7.64305213 ], [ 14.16673019, 11.01086472, 7.64785266 ], [ 16.78221591, 11.53764988, 7.64168953 ], [ 8.1733894, 13.65861424, 7.64423688 ], [ 10.63871462, 13.6792213, 7.64282871 ], [ 13.06602863, 13.27849643, 7.64174824 ], [ 15.36, 13.46053473, 7.66415502 ], [ 17.92831756, 13.5467336, 7.64496151 ], [ 9.37020254, 15.72648656, 7.64380757 ], [ 13.91972489, 15.62987787, 7.66101654 ], [ 16.24664791, 15.70585819, 7.62067045 ], [ 19.25932485, 15.89407503, 7.63701335 ], [ 10.37250419, 17.84640545, 7.63597826 ], [ 12.71378397, 17.77626058, 7.63757075 ], [ 15.05514087, 17.81761088, 7.66975059 ], [ 17.36021505, 17.63486986, 7.6506457 ], [ 11.57924284, 19.98964762, 7.6601025 ], [ 13.99573785, 20.00336354, 7.64563595 ], [ 16.3251016, 19.93048651, 7.65581696 ], [ 9.20232068, 11.56242806, 7.64370808 ], [ 18.75541827, 19.51054384, 7.68719544 ], [ 17.43626089, 19.07936913, 7.64816559 ], [ 10.28691109, 10.70070897, 7.6606633 ], [ 12.78580183, 10.56885137, 7.66407187 ], [ 7.00615408, 12.93234889, 7.64266342 ], [ 9.38277185, 12.96880417, 7.63446276 ], [ 11.7606976, 12.77507965, 7.64586925 ], [ 14.27659421, 12.50535497, 7.65361782 ], [ 16.62492602, 12.93658386, 7.63352255 ], [ 8.1503379, 15.04479118, 7.64964618 ], [ 10.66744513, 15.14215542, 7.63932217 ], [ 12.97766218, 14.6904781, 7.64996074 ], [ 15.24700223, 14.85425501, 7.65198454 ], [ 9.18640795, 17.12700123, 7.65187065 ], [ 11.49638215, 17.05884054, 7.65160568 ], [ 13.90344144, 17.06171075, 7.63202954 ], [ 16.16830048, 17.03303396, 7.66038213 ], [ 18.42970498, 16.72665849, 7.65419438 ], [ 10.44089005, 19.21053216, 7.64108411 ], [ 12.76347816, 19.28702833, 7.65676385 ], [ 15.12967392, 19.22271347, 7.65642798 ], [ 20.03954737, 19.31213429, 7.65051945 ], [ 20.9827354, 20.31917174, 7.64730724 ], [ 2.40179125, 0.02978608, 7.70138857 ], [ 6.26168492, 0.72285914, 7.63337911 ], [ 7.794117, 0.84943489, 7.7218736 ], [ 10.52283345, 0.8571227, 7.69796339 ], [ 2.3264992, 3.05702104, 7.44343655 ], [ 4.12766059, 2.10519809, 7.99337457 ], [ 6.90287131, 2.98782856, 7.68117376 ], [ 9.3953209, 2.89650769, 7.69456401 ], [ 6.14371474, 5.51619353, 7.56403177 ], [ 8.23076357, 5.01781236, 7.69039282 ], [ 10.56302909, 5.11011181, 7.66476405 ], [ 4.5975926, 7.29101463, 7.7310861 ], [ 6.59697772, 6.60716655, 7.6376497 ], [ 9.15821234, 7.21998795, 7.66288266 ], [ 11.58420423, 7.15056306, 7.64276334 ], [ 14.03037466, 6.96598725, 7.64984248 ], [ 10.25296024, 9.27283933, 7.67985843 ], [ 3.80108919, 0.70016651, 7.74420743 ], [ 11.31155522, 21.39592213, 7.63557894 ], [ 1.03771639, 0.71984707, 7.70435211 ], [ 11.47245772, 8.50203188, 7.67734142 ], [ 4.96175522, -0.12613453, 7.69118007 ], [ 9.17217982, 0.23947716, 7.68457232 ], [ 1.2271316, 2.18976131, 7.731131 ], [ 5.70607832, 2.13965138, 7.58508841 ], [ 8.10537261, 2.23760346, 7.66095403 ], [ 10.62638977, 2.21290586, 7.672404 ], [ 6.99073749, 4.36444888, 7.66864108 ], [ 9.37904371, 4.30503396, 7.66158019 ], [ 12.02088309, 4.96172991, 7.68827461 ], [ 3.87668216, 6.12947184, 7.73245061 ], [ 8.06363331, 6.40131489, 7.70326505 ], [ 10.37635551, 6.50215206, 7.68794408 ], [ 12.73396562, 6.24690953, 7.65238124 ], [ 4.68437946, 8.56009122, 7.63874774 ], [ 6.22379168, 8.05238042, 7.67243147 ], [ 9.06638245, 8.5916237, 7.65759978 ], [ 13.84353383, 8.41447171, 7.66835328 ], [ 26.66565886, 9.24602599, 7.64490742 ], [ 24.08786663, 8.46911922, 7.63982392 ], [ 20.61497735, 11.45106734, 7.62586108 ], [ 22.92448153, 11.5477054, 7.64133677 ], [ 25.47716484, 11.45730392, 7.63876751 ], [ 27.80677953, 11.43814489, 7.63030081 ], [ 21.80236128, 13.65141435, 7.65601711 ], [ 24.20914601, 13.6027207, 7.64333795 ], [ 26.59503406, 13.55478852, 7.65141597 ], [ 28.98462592, 13.57676049, 7.64614102 ], [ 20.74801814, 16.0527508, 7.62787841 ], [ 23.10647298, 15.78520407, 7.61961829 ], [ 25.49283473, 15.71464601, 7.64430985 ], [ 27.74381316, 15.75002033, 7.63254981 ], [ 30.12031448, 15.74550673, 7.62909073 ], [ 22.22679589, 17.89702098, 7.63891955 ], [ 24.56450721, 17.85733706, 7.63803353 ], [ 28.73850638, 17.93097536, 7.64459002 ], [ 31.21435597, 17.86693039, 7.63793131 ], [ 23.02186124, 19.97802024, 7.63147494 ], [ 25.45276862, 19.99484323, 7.62980057 ], [ 27.82990524, 20.16440347, 7.64544085 ], [ 31.34536315, 19.29575027, 7.62602771 ], [ 26.69236201, 19.48042894, 7.63537947 ], [ 19.45975387, 10.61252409, 7.66911429 ], [ 21.89321298, 10.80671942, 7.68760001 ], [ 26.62039672, 10.64408539, 7.67751994 ], [ 19.25582864, 13.49458628, 7.65857191 ], [ 20.55886691, 12.90827912, 7.63468691 ], [ 23.02281919, 12.93427184, 7.65700592 ], [ 25.37987022, 12.81417597, 7.64770516 ], [ 27.78929541, 12.80904896, 7.63512492 ], [ 21.81702263, 15.13992615, 7.65117467 ], [ 24.26654254, 15.00816475, 7.66579191 ], [ 26.61685832, 14.96226433, 7.6681561 ], [ 28.94804716, 15.02739792, 7.64512228 ], [ 21.05423031, 17.43526034, 7.64142152 ], [ 23.35978397, 17.18023668, 7.65305246 ], [ 25.81371467, 17.12128272, 7.65852739 ], [ 27.43517365, 17.17236117, 7.64205967 ], [ 29.97280806, 17.16849705, 7.63457736 ], [ 24.27915242, 19.22905044, 7.64645795 ], [ 28.99062462, 19.36638307, 7.64368271 ], [ 30.20358996, 20.06074481, 7.62937316 ], [ 32.53584, 20.00382388, 7.63521802 ], [ 23.23787524, 21.3683561, 7.62255709 ], [ 17.44297959, 0.78625012, 7.65953155 ], [ 19.98199289, 0.73670935, 7.67663437 ], [ 13.82159828, 3.05672284, 7.6632986 ], [ 16.08389841, 2.84464797, 7.66612483 ], [ 18.54108171, 2.87841504, 7.6758248 ], [ 20.86790962, 3.02217037, 7.64547663 ], [ 23.21860594, 2.91907171, 7.65947974 ], [ 14.84689761, 4.74736145, 7.63970118 ], [ 17.379197, 4.99911375, 7.65336695 ], [ 22.08690249, 5.22936452, 7.68517384 ], [ 24.55187564, 4.760959, 7.67482055 ], [ 15.95003926, 7.25387791, 7.67498806 ], [ 18.3950309, 7.0877063, 7.660427 ], [ 20.8215412, 7.13947692, 7.69266696 ], [ 25.82854509, 6.92694996, 7.67802179 ], [ 17.37691124, 9.24492514, 7.64797045 ], [ 19.69741291, 9.23528742, 7.68489056 ], [ 14.90628375, 0.79113341, 7.66472839 ], [ 25.59793228, 8.37565321, 7.67638467 ], [ 23.20469191, 7.51340329, 7.67894014 ], [ 13.7916154, -0.06396905, 7.67493287 ], [ 16.2192259, 0.14245924, 7.67745006 ], [ 18.70579597, 0.05432472, 7.67027547 ], [ 32.84637924, 21.39067162, 7.62304757 ], [ 12.51364551, 3.52267646, 7.66634685 ], [ 14.88861021, 2.20326414, 7.65315309 ], [ 17.31745004, 2.18474492, 7.66611275 ], [ 19.73072303, 2.1580591, 7.67266998 ], [ 22.02586055, 2.35228314, 7.64109386 ], [ 12.64924898, 9.15242249, 7.66087468 ], [ 16.11481857, 4.24768798, 7.66632474 ], [ 20.85747624, 4.45390074, 7.67391927 ], [ 23.1789735, 4.33067362, 7.6709029 ], [ 17.10732959, 6.44097844, 7.65561414 ], [ 19.60688381, 6.43357121, 7.70531902 ], [ 22.16182312, 6.71229011, 7.70099356 ], [ 24.71367237, 5.98136079, 7.70439745 ], [ 16.10396002, 8.67747454, 7.64812492 ], [ 18.50647043, 8.45578856, 7.6578038 ], [ 20.84112054, 8.57031009, 7.65225549 ], [ 18.63126341, 4.31875613, 7.66186708 ], [ 14.87962412, 9.36162638, 7.64423132 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11067912542732851297573036627545713009070209736389698303438363907593638479460302569340564460044767771826044839801891414342048928120756958968411114092409127
1
CP2K
DFT-PBE+D3
null
[ [ 2.085259, -1.085582, -0.110876 ], [ -0.120236, -0.102181, 0.344609 ], [ -0.617819, -1.182781, 0.042535 ], [ 1.200817, 1.962703, 0.333458 ], [ 0.36847, -0.217792, 0.033157 ], [ 0.689129, -0.274331, -0.018181 ], [ -1.392619, 1.036889, 0.118435 ], [ -0.319271, -1.581793, -0.120376 ], [ 3.56217, -1.274308, -0.174734 ], [ 0.316371, 0.390917, -0.049203 ], [ 0.730796, -0.522504, -0.172666 ], [ 1.113205, -1.79705, 0.204595 ], [ 7.866053, -4.145816, -0.041625 ], [ 0.572969, -1.680961, 0.16826 ], [ -1.643279, -0.097272, 0.13769 ], [ -1.569361, -0.446722, -0.189497 ], [ 2.908247, 2.091221, -0.010781 ], [ 0.165045, -0.1985, -0.282608 ], [ -1.801584, 0.956702, -0.003529 ], [ 2.361128, -0.785511, -0.065086 ], [ 0.200099, 0.3368, -0.062959 ], [ 0.89961, -1.195781, -0.260624 ], [ 3.137667, -1.269036, 0.227055 ], [ 0.924848, 0.924648, -0.0501 ], [ 0.661543, 0.232658, -0.173082 ], [ -0.359228, -0.492301, -0.003062 ], [ -0.082602, 0.422335, 0.129822 ], [ -0.798004, -0.86935, -0.0777 ], [ -0.040945, -0.310124, -0.108796 ], [ 2.569105, -1.17082, 0.084252 ], [ -0.30023, 0.409553, 0.01786 ], [ -0.494714, 0.866892, -0.022411 ], [ 0.86943, -0.480387, -0.031999 ], [ -1.792284, 0.159727, -0.002889 ], [ -0.024433, 0.655176, -0.039648 ], [ 0.796239, 0.023725, -0.095662 ], [ -0.066887, 0.197438, 0.263879 ], [ 0.755649, 0.898659, -0.128105 ], [ -5.746671, 4.673858, -0.015777 ], [ 0.604597, 0.146611, 0.102369 ], [ 0.6435, -0.933003, -0.161714 ], [ -0.132791, 1.256423, 0.067861 ], [ -0.445579, 0.18982, 0.035289 ], [ 0.633428, -2.111423, 0.052045 ], [ -0.223604, -0.315303, 0.199978 ], [ -1.517835, 0.806954, 0.093481 ], [ 1.606123, 0.654691, -0.741091 ], [ 1.182402, -0.13336, -0.284714 ], [ 0.588427, -0.663163, 2.308858 ], [ 0.262314, 0.004634, -3.263138 ], [ -2.475113, 0.808935, -0.613171 ], [ -0.119968, -0.282672, -0.473074 ], [ -7.658229, -14.763055, -0.228245 ], [ -0.667885, 0.234074, 0.200183 ], [ 0.516419, 0.574418, 0.294003 ], [ -0.117137, -3.29647, 0.244711 ], [ 5.547591, 16.050551, 0.794785 ], [ -0.986605, 0.0248, 0.021425 ], [ -0.245728, -0.650073, 0.430741 ], [ 1.111499, 1.29519, 0.292862 ], [ -0.84184, 0.139742, -0.06261 ], [ -2.67427, 0.78321, 0.614569 ], [ 0.770527, 0.479741, 0.315088 ], [ 1.238729, 0.354852, 0.209797 ], [ -0.653488, 1.562509, -0.064015 ], [ 1.101421, 0.506713, -0.061878 ], [ -1.154215, -1.823951, 0.265599 ], [ 1.282099, -0.131661, -1.252431 ], [ -0.593992, -1.647668, 1.949806 ], [ -0.514658, 0.43839, 0.700554 ], [ 1.051986, 2.12704, 0.257234 ], [ -1.64658, 0.853215, -0.456965 ], [ 3.830931, -0.012467, 0.323393 ], [ 0.969686, -4.735445, -0.388396 ], [ 1.919264, 3.38825, 0.008869 ], [ -0.498392, -1.721908, -0.169134 ], [ -0.561522, -0.76096, -0.623287 ], [ 0.15699, 0.864272, 0.255218 ], [ 3.408629, -0.054997, 0.108028 ], [ -2.885009, -0.341063, -0.452549 ], [ 0.202373, 0.464676, 0.194932 ], [ -0.315478, 0.499363, -0.426154 ], [ 0.505185, 1.898419, 0.021178 ], [ 2.024705, -0.182804, -0.05892 ], [ -1.488223, -0.410556, 0.533849 ], [ 2.454526, -0.659508, 0.093722 ], [ -0.632204, -0.739948, 0.396164 ], [ -1.21389, -0.270066, 0.135023 ], [ -2.246378, 1.040481, -0.041527 ], [ 1.18051, 0.505135, 0.192098 ], [ 0.112413, 0.000079, 0.000542 ], [ 0.793306, -0.622064, -0.079947 ], [ -2.935996, 0.401958, 0.19357 ], [ 0.08378, -0.989524, 0.56851 ], [ -0.532789, 0.262145, 0.356012 ], [ 0.490734, 0.09732, 0.235672 ], [ 0.306641, 0.933291, 0.094862 ], [ -0.767842, 0.982555, 0.04357 ], [ 1.734984, 0.348949, 0.18083 ], [ 0.339054, -0.621947, -0.018803 ], [ 0.209926, 0.237939, -0.103576 ], [ -0.058859, 0.67187, 0.132549 ], [ -0.642433, 1.301795, 0.235243 ], [ 1.010841, -0.014209, -0.135894 ], [ -0.619917, 0.143955, 0.101957 ], [ -1.095438, -0.238757, -0.063258 ], [ -2.614825, 0.807898, -0.238677 ], [ -2.041327, -0.739602, -0.379635 ], [ -0.395999, 1.65332, -0.428773 ], [ -4.356255, 0.180286, -0.190899 ], [ 0.111934, 0.634476, 0.171479 ], [ -1.662656, -0.178091, -0.183205 ], [ 1.090508, 0.700546, -0.116663 ], [ 0.213445, 0.262106, 0.098224 ], [ 0.677081, -0.087002, -0.263247 ], [ 0.036085, 0.618546, -0.501316 ], [ 0.018712, -2.136174, -0.253992 ], [ -0.062424, -0.308948, -0.179704 ], [ -1.010943, 0.370632, -0.112615 ], [ -0.683756, -1.902642, -0.26617 ], [ 0.410515, -0.080192, -0.191967 ], [ 0.095659, -0.572626, -0.01753 ], [ -0.107613, 0.584472, 0.048956 ], [ -0.399461, 0.700866, -0.186004 ], [ -1.453214, 0.051777, -0.015419 ], [ -0.487144, 0.235712, -0.033984 ], [ 0.037663, -0.193492, -0.179494 ], [ 0.987136, -1.075337, -0.10529 ], [ 0.88264, 0.053524, 0.228464 ], [ -0.696304, 0.721128, -0.116167 ], [ -2.394345, 4.98433, -0.124286 ], [ 3.169121, -0.129613, 0.011617 ], [ 1.240932, 1.01879, -0.005682 ], [ -1.734958, 0.661534, 0.306721 ], [ -0.860307, 0.686491, 0.259854 ], [ -1.003371, -2.059733, -0.020542 ], [ -1.067544, 0.399013, 0.008052 ], [ -0.935503, -1.590105, -0.122803 ], [ -0.432053, -6.196473, -0.587996 ], [ -1.117772, -2.121873, -0.172588 ], [ 0.300871, -1.526825, 0.01202 ], [ 0.9622, 1.82084, 0.00439 ], [ -0.200996, -3.420502, 0.19333 ], [ 0.856539, 1.098409, -0.077383 ], [ -1.369639, -0.234643, -0.056729 ], [ -0.066257, -1.182131, 0.055433 ], [ -4.413873, -2.605616, -0.091022 ], [ 4.67938, 1.422745, 0.010311 ], [ -2.4125, 0.940843, 0.031959 ], [ -1.62627, -1.173738, -0.102288 ], [ -1.20375, -0.430435, 0.026123 ], [ 0.387877, 1.051583, 0.097241 ], [ -0.623344, 0.540673, 0.128837 ], [ -1.642378, -1.677982, 0.050176 ], [ 0.462155, 0.075354, 0.160991 ], [ 1.251879, 0.383012, -0.2031 ], [ 0.328494, 0.059981, -0.159841 ], [ 1.134854, 0.854166, 0.061599 ], [ 0.189422, 1.227736, -0.239158 ], [ 0.063603, -0.553539, -0.179814 ], [ 1.976396, -0.214075, 0.059165 ], [ 0.896272, -0.45799, 0.112205 ], [ 1.287328, 0.334985, 0.225505 ], [ -3.968569, -5.086268, -0.085967 ], [ 3.338289, 7.886359, -0.018212 ], [ -0.713064, 0.92265, 0.029477 ], [ -0.525311, 1.492644, 0.072988 ], [ 0.933119, 0.422872, 0.120056 ], [ -2.185864, 0.562587, -0.075392 ], [ 0.207693, 2.284046, 0.156848 ] ]
null
[ [ 0.028884, 0.004568, 0.00043 ], [ 0.004568, 0.04418, 0.001136 ], [ 0.00043, 0.001136, -0.001928 ] ]
true
null
null
-1,674.896195
null
1.927567
17.000813
{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
MD_4178802015180711158523341
2024-08-16T15:12:36
9042997246997155041668589626556228779416883326168251136664255271595351761094379802862681088386446810031286264841875862128990171027353566378842297595837546
PO_9042997246997155041668589
{"config_type": "Defects", "hash": "12077821816108777999595015635591250091577524131915989972954135777234105449807408639784311124184513299586050913613953478762760474367934303413541369416205628", "id": "MD_1207782181610877799959501"}
MD_1207782181610877799959501
null
[ "Defects", "G_A_P_-_2_0_Training_Dataset_Defects__Defects_209" ]
[ "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:03
10324937225082910221402873778689186765837825831161601525291353091443243311643089558957543870793281527548892204300998495442233852980799410686859652605839314
CO_1032493722508291022140287
CGM-MLP_natcomm2023_GAP_20
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.
[ "C", "Cu" ]
2
6,178
6,178
400,485
0
6,178
0
6,178
0
6,178
-610.674193
322,139.879783
0
2024-01-12T18:05:32
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.9997003633094872, 0.0002996366905127533 ]
MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/b996b7e0
13080048435808369926616504673712039355594112016670053401056446991629712581860863129988650936563782732383834735283550013873920729429116510018161075938492919
DS_qslbmhe4bcgg_0
CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_0
End of preview. Expand in Data Studio

Dataset

CGM-MLP natcomm2023 GAP 20

Description

Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.

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

6178

Number of atoms

400485

Elements included

C, Cu

Properties included

energy, atomic forces, cauchy stress

Cite this dataset

Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. CGM-MLP natcomm2023 GAP 20. ColabFit, 2024. https://doi.org/10.60732/b996b7e0

Downloads last month
18