LeMaterial

LeMat-Bulk-DFT-Hull

DFT convex hull reference data for materials stability analysis.

Rows: 662,301
On disk: 51 MB
Downloads: 137
Updated: Oct 6

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Column statistics

How the columns are distributed

Over 144,127 rows of default/dft

e_above_hull

float

min: -0
median: 0
mean: 1.1e-4
max: 1.0e-3

energy

float

min: -2260.06
median: -60.87
mean: -89.94
max: -0.03

formation_energy

float

min: -904.18
median: -8.10
mean: -18.28
max: 0.03

formation_energy_per_atom

float

min: -37.93
median: -0.77
mean: -1.00
max: 1.0e-3

immutable_id

string_text

min: 5
median: 12
mean: 11.57
max: 13

mace_mp_energy

float

min: -2252.80
median: -60.38
mean: -89.21
max: 0.08

mace_omat_energy

float

min: -2252.80
median: -60.38
mean: -89.21
max: 0.08

nsites

int

min: 1
median: 11
mean: 15.39
max: 320

orb_conserv_inf_energy

float

No distribution reported for this column.

100.0% empty

orb_direct_20_energy

float

No distribution reported for this column.

100.0% empty

species_at_sites

list

min: 1
median: 11
mean: 15.39
max: 320

true_energy

float

min: -2260.06
median: -60.87
mean: -89.94
max: -0.03

uma_energy

float

min: -2254.99
median: -60.44
mean: -89.33
max: 0.07