Datasets:
colabfit
/
sGDML_Benzene_ccsdt_NC2018_test

Dataset card Data Studio Files
xet
Community
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
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configuration_metadata_path
string
hash
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configuration_metadata
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property_metadata
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2025-04-16T18:12:42
DS_jol8dvjej92n_0
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2025-04-16T20:09:39
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2025-04-16T21:43:25
DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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2025-04-16T15:18:29
DS_jol8dvjej92n_0
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2025-04-16T17:33:31
DS_jol8dvjej92n_0
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2025-04-16T17:47:41
DS_jol8dvjej92n_0
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2025-04-17T17:35:57
DS_jol8dvjej92n_0
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2025-04-16T16:45:47
DS_jol8dvjej92n_0
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2025-04-16T17:39:34
DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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2025-04-16T16:26:57
DS_jol8dvjej92n_0
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2025-04-16T20:58:52
DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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DS_jol8dvjej92n_0
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2025-04-16T18:56:45
DS_jol8dvjej92n_0
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Psi4
CCSD(T)
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2025-04-16T20:24:25
DS_jol8dvjej92n_0
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Psi4
CCSD(T)
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2025-04-16T18:42:23
DS_jol8dvjej92n_0
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Psi4
CCSD(T)
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