| onescience_manifest_version: "0.1" |
| resource_type: dataset |
| resource: |
| id: OneScience/mp20 |
| name: MP-20 |
| domain: matchem |
| domain_tags: |
| - matchem |
| - mattergen |
| - crystal_generation |
| task: mattergen_training_data |
| task_tags: |
| - raw_csv |
| - mattergen_cache |
| - crystal_structure |
| - material_properties |
| modalities: |
| - atomistic_structure |
| input_formats: |
| - csv_cif |
| - mattergen_npy_json_cache |
| output_formats: [] |
| summary: MatterGen 训练、验证和属性微调使用的 MP-20 晶体数据集。 |
| platform_resource: |
| primary: |
| platform: modelscope |
| repo_id: OneScience/mp20 |
| repo_type: dataset |
| url: https://modelscope.cn/datasets/OneScience/mp20 |
| revision: master |
| readme_path: README.md |
| manifest_path: manifest.yaml |
| mirrors: [] |
| access: |
| visibility: public |
| license: CC-BY-4.0 |
| website_integration: |
| enabled: true |
| click_target: |
| platform: modelscope |
| resource_url: https://modelscope.cn/datasets/OneScience/mp20 |
| llm_handoff: |
| readme_required: true |
| manifest_required: true |
| download_readme_first: true |
| resolve_related_models: true |
| default_run_goal: minimal_validation |
| runtime: |
| enabled: true |
| onescience_domain: matchem |
| min_onescience_version: null |
| supported_execution: |
| - local |
| - local_slurm |
| - remote_slurm |
| - scnet_mcp |
| onescience: |
| repo: https://gitee.com/onescience-ai/onescience |
| official_links: |
| gitee: |
| doc: https://gitee.com/onescience-ai/onescience-doc |
| onescience: https://gitee.com/onescience-ai/onescience |
| skills: https://gitee.com/onescience-ai/oneskills |
| github: |
| doc: https://github.com/onescience-ai/OneScience-doc |
| onescience: https://github.com/onescience-ai/OneScience |
| skills: https://github.com/onescience-ai/oneskills |
| install: |
| required_by_default: false |
| command: bash install.sh matchem |
| source_paths: |
| - matchem/mattergen |
| compatibility: |
| examples_path: examples/matchem/mattergen |
| status: examples_compatible |
| runtime_package: |
| kind: standard_runtime_package |
| package_root: . |
| standard_layout: |
| workdir: . |
| config_dir: metadata |
| checkpoint_dir: null |
| data_dir: data |
| output_dir: outputs |
| apply_policy: |
| mode: direct_use |
| target: session_workdir |
| overwrite: true |
| protect_installed_onescience: true |
| entry_files: |
| - scripts/validate_mp20.py |
| - metadata/schema.yaml |
| - metadata/sha256_manifest.txt |
| - data/MP20/ |
| entrypoints: |
| preflight: scripts/validate_mp20.py |
| inference: null |
| train: null |
| finetune: null |
| evaluate: null |
| visualize: null |
| deploy: null |
| files: |
| model_files: [] |
| dataset_files: |
| - id: mp20_data |
| path: data/MP20/ |
| role: training_data |
| description_zh: MP-20 原始 CSV 和 MatterGen 预处理 cache。 |
| required: true |
| required_for: |
| - preflight |
| - train |
| - finetune |
| format: csv_cif_npy_json |
| source: |
| platform: modelscope |
| repo_id: OneScience/mp20 |
| repo_type: dataset |
| path: data/MP20/ |
| revision: master |
| url: null |
| download_method: command_ref |
| command_ref: commands.download.download_dataset_package |
| mirrors: [] |
| local_path: session_workdir/data/MP20/ |
| size: 83M |
| checksum: metadata/sha256_manifest.txt |
| large_file: true |
| config_files: |
| - id: schema |
| path: metadata/schema.yaml |
| role: schema |
| description_zh: MP-20 数据结构和校验说明。 |
| required: true |
| required_for: |
| - preflight |
| format: yaml |
| source: |
| platform: modelscope |
| repo_id: OneScience/mp20 |
| repo_type: dataset |
| path: metadata/schema.yaml |
| revision: master |
| url: null |
| download_method: command_ref |
| command_ref: commands.download.download_dataset_package |
| mirrors: [] |
| local_path: session_workdir/metadata/schema.yaml |
| size: null |
| checksum: null |
| large_file: false |
| - id: sha256_manifest |
| path: metadata/sha256_manifest.txt |
| role: checksum |
| description_zh: 所有 data/ 文件 SHA256 清单。 |
| required: true |
| required_for: |
| - preflight |
| format: txt |
| source: |
| platform: modelscope |
| repo_id: OneScience/mp20 |
| repo_type: dataset |
| path: metadata/sha256_manifest.txt |
| revision: master |
| url: null |
| download_method: command_ref |
| command_ref: commands.download.download_dataset_package |
| mirrors: [] |
| local_path: session_workdir/metadata/sha256_manifest.txt |
| size: null |
| checksum: null |
| large_file: false |
| sample_files: [] |
| relations: |
| required_datasets: [] |
| optional_datasets: [] |
| compatible_models: |
| - id: OneScience/Mattergen |
| role: compatible_model |
| required_for: |
| - preflight |
| - train |
| - finetune |
| resource_ref: |
| platform: modelscope |
| repo_id: OneScience/Mattergen |
| repo_type: model |
| url: https://modelscope.cn/models/OneScience/Mattergen |
| revision: master |
| readme_path: README.md |
| manifest_path: manifest.yaml |
| expected_dataset_local_path: data/MP20 |
| run_matrix: |
| scenarios: |
| - name: minimal_validation |
| default: true |
| capability: preflight |
| required_datasets: |
| - id: OneScience/mp20 |
| role: self_dataset |
| local_path: data/MP20 |
| required_model_files: [] |
| required_data_files: |
| - data/MP20/raw/mp_20/train.csv |
| - data/MP20/cache/mp_20/train/atomic_numbers.npy |
| - data/MP20/cache/mp_20/train/cell.npy |
| preconditions: |
| - 数据文件已放在 data/MP20/。 |
| command_refs: |
| - commands.preflight.validate_dataset |
| outputs: |
| - path: stdout |
| description_zh: MP-20 数据结构、划分和 SHA256 校验结果。 |
| capabilities: |
| inference: false |
| train: false |
| finetune: false |
| evaluate: true |
| visualize: false |
| deploy: false |
| commands: |
| download: |
| - name: download_dataset_package |
| target: dataset |
| repo_id: OneScience/mp20 |
| source: . |
| local_path: session_workdir/ |
| required: true |
| required_for: |
| - preflight |
| - train |
| - finetune |
| cwd: . |
| command: modelscope download --dataset OneScience/mp20 --local_dir session_workdir |
| expected_outputs: |
| - path: session_workdir/data/MP20/raw/mp_20/train.csv |
| type: file |
| success_criteria: |
| - exit_code == 0 |
| - output_path_exists |
| preflight: |
| - name: validate_dataset |
| description: 检查 MP-20 CSV、MatterGen cache 和 SHA256。 |
| cwd: . |
| command: python scripts/validate_mp20.py --dataset-root data/MP20 --checksum-manifest metadata/sha256_manifest.txt |
| required_files: |
| - scripts/validate_mp20.py |
| - metadata/sha256_manifest.txt |
| - data/MP20/raw/mp_20/train.csv |
| - data/MP20/cache/mp_20/train/atomic_numbers.npy |
| required_env: |
| - python |
| - numpy |
| expected_outputs: |
| - path: stdout |
| type: text |
| success_criteria: |
| - exit_code == 0 |
|
|
