| # LeMat-Bulk MLIP Hull Reference Datasets | |
| This dataset contains materials close to the convex hull computed using various ML interatomic potentials (MLIPs). | |
| ## Dataset Splits | |
| - **`all`**: Contains ALL materials with hull energies for all MLIPs (no threshold filtering) | |
| - **`dft`, `orb`, `uma`, `mace_mp`, `mace_omat`**: Materials within 0.001 eV/atom of respective hulls | |
| ## Energy Types | |
| - `dft`: DFT reference energies | |
| - `orb`: ORB model energies | |
| - `uma`: UMA model energies | |
| - `mace_mp`: MACE-MP model energies | |
| - `mace_omat`: MACE-OMAT model energies | |
| ## File Structure | |
| - `all_hull_energies.parquet`: All materials with hull energies for all energy types | |
| - `{energy_type}_above_hull_dataset.parquet`: Filtered materials within threshold | |
| - `{energy_type}_above_hull_composition_matrix.npz`: Sparse composition matrix | |
| - `{energy_type}_above_hull_metadata.npz`: Metadata including element mappings | |
| ## Usage | |
| ```python | |
| from datasets import load_dataset | |
| import pandas as pd | |
| from scipy import sparse | |
| import numpy as np | |
| # Load dataset | |
| ds = load_dataset("LeMaterial/LeMat-Bulk-MLIP-Hull") | |
| # Or load specific files | |
| df = pd.read_parquet("hf://datasets/LeMaterial/LeMat-Bulk-DFT-Hull/threshold_0_001/dft_above_hull_dataset.parquet") | |
| comp_matrix = sparse.load_npz("path/to/dft_above_hull_composition_matrix.npz") | |
| metadata = np.load("path/to/dft_above_hull_metadata.npz", allow_pickle=True) | |
| ``` | |