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  3. LeMaterial/LeMat-Traj-subset

LeMaterial

LeMat-Traj-subset

Smaller curated subset of LeMat-Traj — manageable slice of the full molecular-dynamics trajectory corpus for prototyping and small-scale MLIP training.

Original source
Rows
15,081,838
On disk
11 GB
Downloads
98

Last 30 days

Updated
May 15

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Column statistics

How the columns are distributed

Over 5,772,852 rows of pbe/train

cartesian_site_positions

list
min
1
median
11
mean
14.72
max
392

chemical_formula_anonymous

string_text

Splits

8
  • pbe/train
  • pbe/test
  • pbesol/train
  • pbesol/test
  • r2scan/train
  • r2scan/test
  • scan/train
  • scan/test

Query support

  • Row preview
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  • Column statistics

Provenance

min
1
median
5
mean
5.16
max
18

chemical_formula_descriptive

string_text
min
1
median
10
mean
10.76
max
30

chemical_formula_reduced

string_text
min
1
median
6
mean
6.45
max
22

cross_compatibility

bool
  • True100%

dimension_types

list
min
3
median
3
mean
3
max
3

elements

list
min
1
median
3
mean
3.23
max
8

elements_ratios

list
min
1
median
3
mean
3.23
max
8

energy

float
min
-2749.01
median
-52.20
mean
-77.70
max
2.15

energy_corrected

float
min
-2897.40
median
-53.18
mean
-80.35
max
2.15

2.0% empty

forces

list
min
1
median
11
mean
14.72
max
392

functional

string_label
  • pbe100%

id

string_text
min
12
median
19
mean
18.83
max
20

immutable_id

string_text
min
4
median
12
mean
11.77
max
12

last_modified

datetime

lattice_vectors

list
min
3
median
3
mean
3
max
3

nelements

int
min
1
median
3
mean
3.23
max
8

nperiodic_dimensions

int
min
3
median
3
mean
3
max
3

nsites

int
min
1
median
11
mean
14.72
max
392

relaxation_number

int
min
0
median
0
mean
0.35
max
2

relaxation_step

int
min
0
median
25
mean
57.15
max
731

space_group_it_number

int
min
1
median
14
mean
55.30
max
230

species

string_text
min
138
median
420
mean
451.19
max
1,116

species_at_sites

list
min
1
median
11
mean
14.72
max
392

stress_tensor

list
min
3
median
3
mean
3
max
3
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Fields

Materials ScienceChemistryPhysicsEngineering