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LeMaterial/LeMat-Bulk-MLIP-Hull

LeMaterial

LeMat-Bulk-MLIP-Hull

Convex hull data for bulk materials from MLIP calculations.

Original source

Rows: 1,048,977
On disk: 65 MB
Downloads: 17k
Updated: Oct 8

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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

Splits

6

default/dft
default/mace_mp
default/mace_omat
default/orb_conserv_inf
default/orb_direct_20
default/uma

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Column statistics

Provenance

Licence: —
Likes: 0

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

immutable_id

string_text

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

mace_mp_energy

float

min: -2258.51
median: -60.53
mean: -89.60
max: -0.01

0.00% empty

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

min: -2255.07
median: -60.42
mean: -89.30
max: -0.01

orb_direct_20_energy

float

min: -2255.00
median: -60.42
mean: -89.30
max: 0.06

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

Fields

Materials Science Chemistry Physics Engineering