Corollary

Research

  • Ask

Library

  • Catalog

Account

  • Overview
  • Jobs
  • Usage
  • Billing
Settings
Corollary
  1. Catalog
  2. Datasets
  3. LeMaterial/LeMat-Rho

LeMaterial

LeMat-Rho

LeMat-Rho — ~69,000 inorganic crystal structures computed at the r2SCAN meta-GGA level in VASP, with charge densities, Bader charges, forces, stresses, and energies for ML training and electronic-structure analysis.

Original source
Rows
138,234
On disk
57 GB
Downloads
509

Last 30 days

Updated
Jun 10

Explore

Read the real rows without downloading anything

Reading rows…

LiveRead from LeMaterial/LeMat-Rho at the moment you asked. Nothing is cached or stored — every row above came from that request.

Column statistics

How the columns are distributed

Over 21,725 rows of default/train

bader_atomic_volume

list
min
1
median
4
mean
4.16
max
16

14.1% empty

bader_charges

list

Splits

2
  • default/train
  • adaptive-grid/train

Query support

  • Row preview
  • Paginated browse
  • Full-text search
  • SQL filter
  • Column statistics

Provenance

Licence
cc-by-4.0
Likes
2

Fields

Materials ScienceChemistryPhysics
min
1
median
4
mean
4.16
max
16

14.1% empty

bawl_fingerprint

string_text
min
37
median
45
mean
44.87
max
51

cartesian_site_positions

list
min
1
median
4
mean
4.15
max
16

charge_density_grid_shape

list
min
3
median
3
mean
3
max
3

chemical_formula_anonymous

string_label
  • A2BC55%
  • A3BC22%
  • ABC11%

chemical_formula_descriptive

string_text
min
1
median
8
mean
8.04
max
14

chemical_formula_reduced

string_text
min
1
median
6
mean
6.04
max
10

compressed_aeccar0

string_text
min
17,355
median
65,875
mean
65918.08
max
75,803

4.7% empty

compressed_aeccar1

string_text
min
64,796
median
65,941
mean
65995.23
max
67,129

4.5% empty

compressed_aeccar2

string_text
min
64,847
median
65,963
mean
66020.59
max
67,121

4.7% empty

compressed_charge_density

string_text
min
64,820
median
65,913
mean
65971.77
max
67,131

4.7% empty

cross_compatibility

bool
  • True100%

dimension_types

list
min
3
median
3
mean
3
max
3

dos_ef

float

No distribution reported for this column.

100.0% empty

elements

list
min
1
median
3
mean
2.94
max
5

elements_ratios

list
min
1
median
3
mean
2.94
max
5

energy

float
min
-275.26
median
-63.24
mean
-69.74
max
-6.23

energy_corrected

float
min
-275.26
median
-63.24
mean
-69.74
max
-6.23

forces

list
min
1
median
4
mean
4.15
max
16

functional

string_label
  • r2scan100%

immutable_id

string_text
min
12
median
12
mean
12
max
12

last_modified

datetime

lattice_vectors

list
min
3
median
3
mean
3
max
3

nelements

int
min
1
median
3
mean
2.94
max
5

nperiodic_dimensions

int
min
3
median
3
mean
3
max
3

nsites

int
min
1
median
4
mean
4.15
max
16

space_group_it_number

int
min
1
median
221
mean
165.29
max
229

species

string_text
min
138
median
418
mean
409.62
max
700

species_at_sites

list
min
1
median
4
mean
4.15
max
16

stress_tensor

list
min
3
median
3
mean
3
max
3

total_magnetization

float

No distribution reported for this column.

100.0% empty

Engineering