Datasetpublic

OneScience-Group/MatPL

MatPL Dataset Description The MatPL dataset is an example dataset for training material potentials with OneScience-Group/NEP. It contains multiple material systems, including AuAg, Cu, HfO2, and LiSiC, and covers the pwmat/movement, pwmlff/npy, and extxyz data formats. The data include atomic coordinates, simulation cell information, energies, and forces for different material systems in different configurations, and serve as a standard benchmark dataset for… See the full description on the dataset page: https://huggingface.co/datasets/OneScience-Group/MatPL.

sourceHugging Facegpl-3.0updated 2mo agoView on Hugging Face

0likes94downloads

rootmetadataschema.yaml

schema.yaml40 linesDownload Raw Back to metadata

1schema_version: "0.1"2dataset:3  id: OneScience/MatPL4  name: MatPL5  domain: matchem6  source_path: matchem/matpl7  standardized_path: modelscope_standardized/dataset/matchem_MatPL/data/MatPL8layout:9  root: data/MatPL10  systems:11    - AuAg12    - Cu13    - HfO214    - LiSiC15formats:16  movement:17    examples:18      - Cu/pwdata/0_300_MOVEMENT19      - Cu/pwdata/1_500_MOVEMENT20      - Cu/pwdata/valid_movement21  extxyz:22    examples:23      - AuAg/AuAg-5762.xyz24  pwmlff_npy:25    required_arrays:26      - atom_type.npy27      - energies.npy28      - forces.npy29      - image_type.npy30      - lattice.npy31      - position.npy32validation:33  script: scripts/validate_matpl.py34  command: python scripts/validate_matpl.py --dataset-root data/MatPL --checksum-manifest metadata/sha256_manifest.txt35  checksum_manifest: metadata/sha256_manifest.txt36compatible_models:37  - id: OneScience/NEP38    repo_type: model39    relation: compatible_model40