property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_7785691778925735333330911
|
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| 2025-04-16T15:42:34
|
DS_gkumjkncy8ft_0
| 1
|
CP2K
|
DFT-PBE+D3
| -516.385294
|
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/2360/MD_5085563091843178930982360.json
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/2360/MD_5085563091843178930982360.json
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/8848/MD_8041769497871336756638848.json
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/2360/MD_5085563091843178930982360.json
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/8848/MD_8041769497871336756638848.json
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{"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"}
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{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
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PO_8673618187130880302268838
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| 2025-04-17T17:35:57
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DS_gkumjkncy8ft_0
| 1
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CP2K
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DFT-PBE+D3
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data/MD/2360/MD_5085563091843178930982360.json
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{"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"}
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{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
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PO_2107889663178296003171820
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2107889663178296003171820047555486630067092876555182576176508034359178345434195578704084102323163314528750206951816778466321496452658859788042744371530174
| 2025-04-16T15:43:59
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DS_gkumjkncy8ft_0
| 1
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CP2K
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DFT-PBE+D3
| -895.729057
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/2360/MD_5085563091843178930982360.json
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PO_8872841042343494991543079
|
8872841042343494991543079423161902131682784953978430576254389664149539133612274965884353821342112867254030191793909324685320672008045439650477001012736410
| 2025-04-16T15:44:05
|
DS_gkumjkncy8ft_0
| 1
|
CP2K
|
DFT-PBE+D3
| -811.339533
|
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| 2025-04-16T20:41:25
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DS_gkumjkncy8ft_0
| 1
|
CP2K
|
DFT-PBE+D3
| -496.75301
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| 2025-04-16T17:32:29
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DS_gkumjkncy8ft_0
| 1
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CP2K
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DFT-PBE+D3
| -515.553345
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Cu288
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Cu
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/8848/MD_8041769497871336756638848.json
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{"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"}
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{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
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data/MD/3341/MD_4178802015180711158523341.json
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[
true,
true,
true
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C3Cu144
|
CCu48
|
A48B
|
[
"C",
"Cu"
] |
[
0.02040816326530612,
0.9795918367346939
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| 2
| 3
|
[
1,
1,
1
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[
"Carbon_Cluster_Testing_Set_22",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_89",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_89"
] | null |
data/MD/3341/MD_4178802015180711158523341.json
|
data/MD/2360/MD_5085563091843178930982360.json
| null |
{"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"}
|
{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
|
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