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Corollary
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  3. LeMaterial/LeMat-Bulk-MLIP-Formation-Energies

LeMaterial

LeMat-Bulk-MLIP-Formation-Energies

Formation energies for LeMat-Bulk computed with multiple ML interatomic potentials (MLIPs) — used to benchmark MLIPs and to derive MLIP-based stability estimates.

Original source
Rows
1,963,514
On disk
182 MB
Downloads
38

Last 30 days

Updated
Sep 28

No licence declared

The authors have not published a licence, which means no permission to redistribute the data has been granted to anyone. The rows are not served here; read them on the original dataset page.

Column statistics

How the columns are distributed

Over 1,963,514 rows of default/train

data_dataset_pos

int
min
0
median
982k
mean
982k
max
2.0M

formation_energy

float

Splits

1
  • default/train

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Provenance

Licence
—
Likes
0

Fields

Materials ScienceChemistryPhysicsEngineering
min
-904.18
median
-0.94
mean
-4.71
max
5205.39

formation_energy_per_atom

float
min
-5.46
median
-0.15
mean
-0.20
max
650.67

immutable_id

string_text
min
4
median
12
mean
11.98
max
13

mace_mp_energy

float
min
-2613.03
median
-32.73
mean
-49.39
max
16048.73

mace_omat_energy

float
min
-2613.03
median
-32.73
mean
-49.39
max
16048.72

nsites

int
min
1
median
6
mean
9.24
max
444

orb_energy

float
min
-2562.33
median
-32.45
mean
-48.91
max
1932.00

species_at_sites

string_text
min
5
median
31
mean
44.92
max
1,854

true_energy

float
min
-2617.15
median
-32.93
mean
-49.57
max
5186.10

uma_energy

float
min
-2615.15
median
-32.72
mean
-49.41
max
1188.73