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  2. Datasets
  3. LeMaterial/LeMat-Traj

LeMaterial

LeMat-Traj

Large-scale molecular dynamics trajectory dataset for training machine learning interatomic potentials across diverse bulk material compositions.

Original source
Rows
121,274,458
On disk
79 GB
Downloads
1.2k

Last 30 days

Updated
May 15

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Column statistics

How the columns are distributed

Over 4,566,000 rows of compatible_pbe/train

cartesian_site_positions

list
min
1
median
14
mean
19.24
max
444

chemical_formula_anonymous

string_text

Splits

5
  • compatible_pbe/train
  • compatible_pbesol/train
  • compatible_r2scan/train
  • compatible_scan/train
  • non_compatible/train

Query support

  • Row preview
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  • Column statistics

Provenance

Licence
cc-by-4.0
Likes
7
min
1
median
6
mean
5.95
max
18

chemical_formula_descriptive

string_text
min
1
median
12
mean
12.61
max
34

chemical_formula_reduced

string_text
min
1
median
9
mean
8.52
max
23

cross_compatibility

bool
  • True100%

dimension_types

list
min
3
median
3
mean
3
max
3

elements

list
min
1
median
4
mean
3.77
max
9

elements_ratios

list
min
1
median
4
mean
3.77
max
9

energy

float
min
-2420.44
median
-76.93
mean
-111.08
max
2.57

energy_corrected

float
min
-2475.88
median
-81.38
mean
-118.07
max
2.57

3.4% empty

forces

list
min
1
median
14
mean
19.24
max
444

functional

string_label
  • pbe100%

id

string_text
min
13
median
19
mean
18.87
max
21

immutable_id

string_text
min
5
median
12
mean
11.54
max
12

last_modified

datetime

lattice_vectors

list
min
3
median
3
mean
3
max
3

nelements

int
min
1
median
4
mean
3.77
max
9

nperiodic_dimensions

int
min
3
median
3
mean
3
max
3

nsites

int
min
1
median
14
mean
19.24
max
444

relaxation_number

int
min
0
median
0
mean
0.46
max
2

relaxation_step

int
min
0
median
24
mean
60.10
max
741

space_group_it_number

int
min
1
median
14
mean
44.49
max
230

species

string_text
min
138
median
558
mean
525.88
max
1,254

species_at_sites

list
min
1
median
14
mean
19.24
max
444

stress_tensor

list
min
3
median
3
mean
3
max
3

Fields

Materials ScienceChemistryPhysicsEngineering