| schema_version: "0.1" | |
| dataset: | |
| id: OneScience/mp20 | |
| name: MP-20 | |
| domain: matchem | |
| source_path: matchem/mattergen/mp20 | |
| standardized_path: modelscope_standardized/dataset/matchem_MP20/data/MP20 | |
| layout: | |
| root: data/MP20 | |
| raw_root: data/MP20/raw/mp_20 | |
| cache_root: data/MP20/cache/mp_20 | |
| splits: | |
| train: 27136 | |
| val: 9047 | |
| test: 9046 | |
| formats: | |
| raw_csv: | |
| required_columns: | |
| - material_id | |
| - formation_energy_per_atom | |
| - dft_band_gap | |
| - pretty_formula | |
| - elements | |
| - cif | |
| - spacegroup_number | |
| - dft_bulk_modulus | |
| - dft_mag_density | |
| mattergen_cache: | |
| required_arrays: | |
| - atomic_numbers.npy | |
| - cell.npy | |
| - num_atoms.npy | |
| - pos.npy | |
| - structure_id.npy | |
| property_files: | |
| - formation_energy_per_atom.json | |
| - dft_band_gap.json | |
| - dft_bulk_modulus.json | |
| - dft_mag_density.json | |
| validation: | |
| script: scripts/validate_mp20.py | |
| command: python scripts/validate_mp20.py --dataset-root data/MP20 --checksum-manifest metadata/sha256_manifest.txt | |
| checksum_manifest: metadata/sha256_manifest.txt | |
| compatible_models: | |
| - id: OneScience/Mattergen | |
| repo_type: model | |
| relation: compatible_model | |