Materials Science · LeMaterial
LeMat-Bulk-MLIP-Formation-Energies
Formation energies computed across multiple MLIPs for bulk materials stability and benchmarking.
What LeMat-Bulk-MLIP-Formation-Energies is
LeMat-Bulk-MLIP-Formation-Energies is a materials science dataset published by LeMaterial. It compiles formation energy values for bulk structures from the LeMat-Bulk collection, calculated using multiple machine-learned interatomic potentials (MLIPs).
The dataset serves researchers across materials science, chemistry, physics, and engineering by providing standard MLIP-derived energy values. These facilitate systematic evaluations of potential performance and assist in determining the thermodynamic stability of bulk materials.
How it was made
The dataset records bulk formation energies generated by running multiple distinct machine-learned interatomic potentials across the LeMat-Bulk structure set. The compiled values are organised as tabular records and distributed in Parquet format.
Key facts
- Publisher
- LeMaterial
- Category
- Materials Science
- Fields
- materials-science, chemistry, physics, engineering
- Format
- Parquet
- Data modalities
- Tabular, text
What you can use it for
- MLIP Benchmarking
- Comparing the performance and consistency of different machine-learned interatomic potentials when calculating formation energies for bulk systems.
- Material Stability Estimation
- Deriving stability estimates and convex hull assessments for bulk crystal structures based on MLIP-predicted energies.
- Comparative Energy Analysis
- Analysing systemic deviations or agreements in predicted energy values across diverse potential architectures for solid-state compounds.
Explore the data
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.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- 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
Strengths and limits
Good at
- Provides comparative formation energies derived from multiple distinct machine-learned interatomic potentials.
- Contains a large collection of bulk structure evaluations comprising between 1 million and 10 million entries.
- Stored in columnar Parquet format for efficient tabular querying with analytical libraries.
Watch out for
- Restricted to MLIP-computed formation energy values and stability estimates rather than direct ab initio calculations.
- Focuses exclusively on bulk structures evaluated within the LeMat-Bulk framework.
Questions
Can I look inside LeMat-Bulk-MLIP-Formation-Energies without downloading it?
Not here: it declares no licence, so no permission to redistribute its rows has been granted. Its description and statistics are still shown.
What licence is LeMat-Bulk-MLIP-Formation-Energies under?
Its authors have not declared a licence, which means no permission to reuse or redistribute it has been granted.
What does this dataset contain?
It contains formation energies computed across multiple machine-learned interatomic potentials for bulk materials from the LeMat-Bulk dataset.
How are the formation energies used in materials research?
They are used to benchmark the accuracy of different MLIPs against one another and to generate MLIP-based stability estimates for bulk materials.
What file format is the data available in?
The data is structured as tabular records stored in Parquet format, compatible with data processing libraries such as pandas, Polars, and datasets.
Written from LeMat-Bulk-MLIP-Formation-Energies's own dataset card. Statements citing a figure that does not appear there are removed before publication. Licence and running details come from our registry.