| { |
| "dataset": "MatPES 2025.2 (Kaplan et al. 2025, arXiv:2503.04070; BSD-3-Clause)", |
| "level_of_theory": "DFT, VASP 6.4, \"PBE 64\" PAW, ENCUT 680 eV, KSPACING 0.22; two functionals PBE + r\u00b2SCAN", |
| "units": { |
| "pos": "angstrom", |
| "cell": "angstrom", |
| "energy": "eV (absolute total)", |
| "forces": "eV/Ang", |
| "stress": "eV/Ang^3 (units=eV) or kBar (units=raw)", |
| "magmom": "muB", |
| "charges": "e" |
| }, |
| "storage": "flat (one single-point per row); functional = split; published 90/5/5 fold via split_code", |
| "reference_default": "iso_atom (published isolated-atom energies -> cohesive energy)", |
| "pbe": { |
| "n_structures": 433189, |
| "n_atoms_total": 3867177, |
| "split_counts": { |
| "train": 389870, |
| "val": 21659, |
| "test": 21660 |
| }, |
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| "min": 1, |
| "max": 243, |
| "mean": 8.93 |
| }, |
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| "max": 447.12683452287075, |
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| "bader_charges": 0.9871, |
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| "cm5_charges": 0.9491, |
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| "cohesive_energy_per_atom": 1.0, |
| "formation_energy_per_atom": 0.2478 |
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| "linref_rmse_eV": 11.0967, |
| "sample_size_for_distributions": 8000 |
| }, |
| "r2scan": { |
| "n_structures": 386544, |
| "n_atoms_total": 3049029, |
| "split_counts": { |
| "train": 347889, |
| "val": 19327, |
| "test": 19328 |
| }, |
| "atoms_per_structure": { |
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| "mean": 7.89 |
| }, |
| "elements": { |
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| } |
| } |
