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  3. LeMaterial/LeMat-Bulk

LeMaterial

LeMat-Bulk

Primary bulk materials database aggregating 1M+ crystal structures with DFT-computed formation energies, band gaps, and elastic properties for materials discovery.

Original source
Rows
6,725,590
On disk
3.5 GB
Downloads
4.3k

Last 30 days

Updated
Apr 15

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Column statistics

How the columns are distributed

Over 5,021,458 rows of compatible_pbe/train

cartesian_site_positions

list
min
1
median
6
mean
9.25
max
444

chemical_formula_anonymous

string_text

Splits

4
  • compatible_pbe/train
  • compatible_pbesol/train
  • compatible_scan/train
  • non_compatible/train

Query support

  • Row preview
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  • Column statistics

Provenance

Licence
cc-by-4.0
Likes
29

Fields

Materials Science
min
1
median
4
mean
4.61
max
18

chemical_formula_descriptive

string_text
min
2
median
11
mean
11.52
max
34

chemical_formula_reduced

string_text
min
1
median
7
mean
7.31
max
23

cross_compatibility

bool
  • True100%

dimension_types

list
min
3
median
3
mean
3
max
3

dos_ef

float
min
-14.23
median
4.33
mean
6.31
max
391.85

11.3% empty

elements

list
min
1
median
3
mean
3.23
max
9

elements_ratios

list
min
1
median
3
mean
3.23
max
9

energy

float
min
-2749.01
median
-32.35
mean
-48.48
max
5186.10

entalpic_fingerprint

string_text
min
37
median
46
mean
45.85
max
62

0.00% empty

forces

list
min
0
median
6
mean
9.05
max
444

functional

string_label
  • pbe100%

immutable_id

string_text
min
4
median
12
mean
11.96
max
13

0.00% empty

last_modified

string_text
min
19
median
19
mean
19
max
19

lattice_vectors

list
min
3
median
3
mean
3
max
3

magnetic_moments

list
min
0
median
6
mean
9.20
max
444

nelements

int
min
1
median
3
mean
3.23
max
9

nperiodic_dimensions

int
min
3
median
3
mean
3
max
3

nsites

int
min
1
median
6
mean
9.25
max
444

species

string_text
min
138
median
420
mean
451.67
max
1,254

species_at_sites

list
min
1
median
6
mean
9.25
max
444

stress_tensor

list
min
0
median
3
mean
2.98
max
3

total_magnetization

float
min
-340.30
median
0
mean
1.25
max
383.37

1.6% empty

Chemistry
Physics
Engineering