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_1001196643441274317894034
|
10011966434412743178940346866828677325433698565049650940933667715953937260622528987052027251813825114222763232911900581927370672447702454140611336915259275
| 2025-04-16T18:56:42
|
DS_6sjhg1f8fv5j_0
| 1
|
CP2K
|
DFT-PBE+D3
| -646.466464
|
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/2360/MD_5085563091843178930982360.json
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"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1427"
] | null |
data/MD/3341/MD_4178802015180711158523341.json
|
data/MD/8848/MD_8041769497871336756638848.json
| null |
{"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_4927176378861596241535232
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| 2025-04-16T18:21:17
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DS_6sjhg1f8fv5j_0
| 1
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CP2K
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DFT-PBE+D3
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data/MD/3341/MD_4178802015180711158523341.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/2360/MD_5085563091843178930982360.json
| null |
{"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_4782991305447541241734154
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4782991305447541241734154070443648801190785273518118266979972286110851903938733841928638846276269569679877182893982892021642013680191339233090010826757243
| 2025-04-16T21:57:13
|
DS_6sjhg1f8fv5j_0
| 1
|
CP2K
|
DFT-PBE+D3
| -896.332691
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Cu288
|
Cu
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A
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[
"Cu"
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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/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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Cu288
|
Cu
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A
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[
"Cu"
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[
1
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data/MD/3341/MD_4178802015180711158523341.json
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[
8.96814943,
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] |
[
true,
true,
true
] |
C7Cu144
|
C7Cu144
|
A144B7
|
[
"C",
"Cu"
] |
[
0.046357615894039736,
0.9536423841059603
] |
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| 2
| 3
|
[
1,
1,
1
] |
[
"Carbon_Cluster_Training_Set_325",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_432",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_432"
] | 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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