LeMaterial

LeMat-Bulk-DFT-Hull-All

Complete DFT convex hull dataset for bulk materials discovery.

Rows: 5,335,286
On disk: 567 MB
Downloads: 33
Updated: Oct 6

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Column statistics

How the columns are distributed

Over 5,335,286 rows of default/train

dft_hull

float

min: -0
median: 0.21
mean: 0.43
max: 650.98

immutable_id

string_text

min: 4
median: 12

mace_mp_energy

float

min: -2844.13
median: -32.54
mean: -48.72
max: 13072.00

0.00% empty

mace_mp_hull

float

min: -0.69
median: 0.19
mean: 0.40
max: 823.88

0.00% empty

mace_omat_energy

float

min: -2847.84
median: -32.02
mean: -48.12
max: 16048.71

mace_omat_hull

float

min: -19.85
median: 0.27
mean: 0.47
max: 1009.92

nsites

int

min: 1
median: 6
mean: 9.26
max: 444

orb_conserv_inf_energy

float

min: -2845.75
median: -32.02
mean: -48.14
max: 542.78

orb_conserv_inf_hull

float

min: -2.65
median: 0.27
mean: 0.47
max: 64.11

orb_direct_20_energy

float

min: -2845.54
median: -32.01
mean: -48.13
max: 1998.74

orb_direct_20_hull

float

min: -2.60
median: 0.27
mean: 0.48
max: 205.22

species_at_sites

list

min: 1
median: 6
mean: 9.26
max: 444

true_energy

float

min: -2846.53
median: -32.34
mean: -48.49
max: 5186.10

uma_energy

float

min: -2845.65
median: -32.01
mean: -48.13
max: 1519.59

uma_hull

float

min: -2.64
median: 0.27
mean: 0.48
max: 98.41