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_3557980776045974692409191
|
3557980776045974692409191029729119170419512566473309648527231353763950057914659975936520496318585470294042095579360823015431906182659814493299180471106665
| 2025-04-16T16:09:56
|
DS_mo7q9ajg1lw8_0
| 1
|
CP2K
|
DFT-PBE+D3
| -739.937462
|
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/8848/MD_8041769497871336756638848.json
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PO_4387739611927008870656185
|
4387739611927008870656185309215638767701541019908889363733873330526963243403186753652797393962173291627202552708345762192457289543945685764604812525979444
| 2025-04-16T18:03:02
|
DS_mo7q9ajg1lw8_0
| 1
|
CP2K
|
DFT-PBE+D3
| -763.74611
|
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/3341/MD_4178802015180711158523341.json
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[
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"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1218"
] | 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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