metadata/schema.yaml

schema_version: "0.1"
dataset:
  id: OneScience/MatPL
  name: MatPL
  domain: matchem
  source_path: matchem/matpl
  standardized_path: modelscope_standardized/dataset/matchem_MatPL/data/MatPL
layout:
  root: data/MatPL
  systems:
    - AuAg
    - Cu
    - HfO2
    - LiSiC
formats:
  movement:
    examples:
      - Cu/pwdata/0_300_MOVEMENT
      - Cu/pwdata/1_500_MOVEMENT
      - Cu/pwdata/valid_movement
  extxyz:
    examples:
      - AuAg/AuAg-5762.xyz
  pwmlff_npy:
    required_arrays:
      - atom_type.npy
      - energies.npy
      - forces.npy
      - image_type.npy
      - lattice.npy
      - position.npy
validation:
  script: scripts/validate_matpl.py
  command: python scripts/validate_matpl.py --dataset-root data/MatPL --checksum-manifest metadata/sha256_manifest.txt
  checksum_manifest: metadata/sha256_manifest.txt
compatible_models:
  - id: OneScience/NEP
    repo_type: model
    relation: compatible_model