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  3. LeMaterial/LeMat-BulkUnique

LeMaterial

LeMat-BulkUnique

Deduplicated companion to LeMat-Bulk — unique inorganic crystal structures aggregated across source databases, intended as a curated training set for generative materials models.

Original source
Rows
5,438,436
On disk
3.0 GB
Downloads
60

Last 30 days

Updated
Dec 19

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Column statistics

How the columns are distributed

Over 5,005,017 rows of unique_pbe/train

cartesian_site_positions

list
min
1
median
8
mean
9.54
max
444

chemical_formula_anonymous

string_text

Splits

3
  • unique_pbe/train
  • unique_pbesol/train
  • unique_scan/train

Query support

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Provenance

Licence
—
Likes
15

Fields

Materials ScienceChemistry
min
1
median
4
mean
4.67
max
18

chemical_formula_descriptive

string_text
min
2
median
11
mean
11.64
max
36

chemical_formula_reduced

string_text
min
1
median
7
mean
7.38
max
23

cross_compatibility

bool
  • True92%
  • False8%

dimension_types

list
min
3
median
3
mean
3
max
3

dos_ef

float
min
-14.23
median
4.50
mean
6.61
max
391.85

16.8% empty

elements

list
min
1
median
3
mean
3.27
max
10

elements_ratios

list
min
1
median
3
mean
3.27
max
10

energy

float
min
-2846.53
median
-34.27
mean
-50.10
max
7035.84

entalpic_fingerprint

string_text
min
37
median
46
mean
45.93
max
62

forces

list
min
0
median
8
mean
9.36
max
444

functional

string_label
  • pbe100%

immutable_id

string_text
min
6
median
12
mean
11.99
max
13

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
8
mean
9.50
max
444

nelements

int
min
1
median
3
mean
3.27
max
10

nperiodic_dimensions

int
min
3
median
3
mean
3
max
3

nsites

int
min
1
median
8
mean
9.54
max
444

species

string_text
min
138
median
420
mean
456.67
max
1,394

species_at_sites

list
min
1
median
8
mean
9.54
max
444

stress_tensor

list
min
0
median
3
mean
2.99
max
3

total_magnetization

float
min
-340.30
median
1.0e-5
mean
1.31
max
383.37

2.9% empty

Physics
Engineering