| onescience_manifest_version: "0.1" |
| resource_type: dataset |
| resource: |
| id: OneScience/DMC |
| name: DMC |
| domain: matchem |
| domain_tags: |
| - matchem |
| - molecular_dataset |
| - solvent_xtb |
| task: mlip_training_data |
| task_tags: |
| - mlip |
| - energy_prediction |
| - force_prediction |
| - extxyz_training |
| modalities: |
| - atomistic_structure |
| input_formats: |
| - extxyz |
| output_formats: [] |
| summary: 面向 MACE 入门训练示例的 DMC 溶剂 XTB extxyz 数据集。 |
|
|
| platform_resource: |
| primary: |
| platform: modelscope |
| repo_id: OneScience/DMC |
| repo_type: dataset |
| url: https://modelscope.cn/datasets/OneScience/DMC |
| revision: main |
| readme_path: README.md |
| manifest_path: manifest.yaml |
| mirrors: [] |
| access: |
| visibility: public |
| license: null |
|
|
| website_integration: |
| enabled: true |
| click_target: |
| platform: modelscope |
| resource_url: https://modelscope.cn/datasets/OneScience/DMC |
| 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/mace/DMC |
| compatibility: |
| examples_path: examples/matchem/mace |
| 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_dmc.py |
| - metadata/schema.yaml |
| - metadata/sha256_manifest.txt |
| entrypoints: |
| preflight: scripts/validate_dmc.py |
| inference: null |
| train: null |
| finetune: null |
| evaluate: null |
| visualize: null |
| deploy: null |
|
|
| files: |
| model_files: [] |
| dataset_files: |
| - id: dmc_train_extxyz |
| path: data/DMC/solvent_xtb_train_200.xyz |
| role: train_split |
| description_zh: DMC 溶剂 XTB 训练 extxyz 文件，包含 203 帧，其中 3 帧为 isolated atom，200 帧为训练构型。 |
| required: true |
| required_for: [preflight, train] |
| format: extxyz |
| source: |
| platform: modelscope |
| repo_id: OneScience/DMC |
| repo_type: dataset |
| path: data/DMC/solvent_xtb_train_200.xyz |
| revision: main |
| url: null |
| download_method: command_ref |
| command_ref: commands.download.download_dataset_package |
| mirrors: [] |
| local_path: session_workdir/data/DMC/solvent_xtb_train_200.xyz |
| size: 672K |
| checksum: metadata/sha256_manifest.txt |
| large_file: false |
| - id: dmc_test_extxyz |
| path: data/DMC/solvent_xtb_test.xyz |
| role: test_split |
| description_zh: DMC 溶剂 XTB 测试 extxyz 文件，包含 1000 帧，用于 MACE 示例训练后的测试评估。 |
| required: true |
| required_for: [preflight, evaluate] |
| format: extxyz |
| source: |
| platform: modelscope |
| repo_id: OneScience/DMC |
| repo_type: dataset |
| path: data/DMC/solvent_xtb_test.xyz |
| revision: main |
| url: null |
| download_method: command_ref |
| command_ref: commands.download.download_dataset_package |
| mirrors: [] |
| local_path: session_workdir/data/DMC/solvent_xtb_test.xyz |
| size: 3.4M |
| checksum: metadata/sha256_manifest.txt |
| large_file: false |
| config_files: |
| - id: schema |
| path: metadata/schema.yaml |
| role: schema |
| description_zh: DMC extxyz 数据结构、字段名、shape、单位、split 和 MACE 配置键说明。 |
| required: true |
| required_for: [preflight, train, evaluate] |
| format: yaml |
| source: |
| platform: modelscope |
| repo_id: OneScience/DMC |
| repo_type: dataset |
| path: metadata/schema.yaml |
| revision: main |
| 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: DMC 数据文件 SHA256 清单，用于校验整理后数据与原始数据一致。 |
| required: true |
| required_for: [preflight] |
| format: txt |
| source: |
| platform: modelscope |
| repo_id: OneScience/DMC |
| repo_type: dataset |
| path: metadata/sha256_manifest.txt |
| revision: main |
| 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: |
| - id: validate_script |
| path: scripts/validate_dmc.py |
| role: script |
| description_zh: DMC 数据读取验证脚本，检查 extxyz 字段、shape、帧数、元素集合和 SHA256。 |
| required: true |
| required_for: [preflight] |
| format: py |
| source: |
| platform: modelscope |
| repo_id: OneScience/DMC |
| repo_type: dataset |
| path: scripts/validate_dmc.py |
| revision: main |
| url: null |
| download_method: command_ref |
| command_ref: commands.download.download_dataset_package |
| mirrors: [] |
| local_path: session_workdir/scripts/validate_dmc.py |
| size: null |
| checksum: null |
| large_file: false |
|
|
| dataset: |
| format: |
| - extxyz |
| sample_unit: 单个分子构型，包含元素、坐标、energy_xtb 和 forces_xtb。 |
| schema: |
| path: metadata/schema.yaml |
| splits: |
| train: |
| path: data/DMC/solvent_xtb_train_200.xyz |
| frames: 203 |
| validation: |
| path: null |
| note_zh: "MACE DMC 示例通过 valid_fraction: 0.10 从训练文件划分验证集。" |
| test: |
| path: data/DMC/solvent_xtb_test.xyz |
| frames: 1000 |
|
|
| relations: |
| required_datasets: [] |
| optional_datasets: [] |
| compatible_models: |
| - id: OneScience/MACE |
| role: train_data |
| required_for: [preflight, train, evaluate] |
| resource_ref: |
| platform: modelscope |
| repo_id: OneScience/MACE |
| repo_type: model |
| url: https://modelscope.cn/models/OneScience/MACE |
| revision: main |
| readme_path: README.md |
| manifest_path: manifest.yaml |
| expected_local_path: session_workdir/data/DMC |
| adapter: null |
|
|
| run_matrix: |
| scenarios: |
| - name: validate_dataset |
| default: true |
| capability: preflight |
| required_datasets: |
| - id: OneScience/DMC |
| role: train_data |
| local_path: data/DMC |
| required_model_files: [] |
| required_data_files: |
| - data/DMC/solvent_xtb_train_200.xyz |
| - data/DMC/solvent_xtb_test.xyz |
| - metadata/sha256_manifest.txt |
| preconditions: |
| - 已下载数据集仓库 OneScience/DMC。 |
| command_refs: |
| - commands.preflight.validate_dataset |
| outputs: |
| - path: stdout |
| description_zh: 数据字段、帧数、元素集合和 SHA256 检查结果。 |
|
|
| capabilities: |
| inference: false |
| train: false |
| finetune: false |
| evaluate: false |
| visualize: false |
| deploy: false |
|
|
| commands: |
| download: |
| - name: download_dataset_package |
| target: dataset |
| repo_id: OneScience/DMC |
| source: . |
| local_path: session_workdir/ |
| required: true |
| required_for: [preflight, train, evaluate] |
| cwd: . |
| command: modelscope download --dataset OneScience/DMC --local_dir session_workdir |
| expected_outputs: |
| - path: session_workdir/data/DMC/solvent_xtb_train_200.xyz |
| type: file |
| success_criteria: |
| - exit_code == 0 |
| - output_path_exists |
| preflight: |
| - name: validate_dataset |
| description: 验证 DMC extxyz 文件结构、字段名、帧数和 SHA256。 |
| cwd: . |
| command: python scripts/validate_dmc.py --dataset-root data/DMC --checksum-manifest metadata/sha256_manifest.txt |
| required_files: |
| - data/DMC/solvent_xtb_train_200.xyz |
| - data/DMC/solvent_xtb_test.xyz |
| - metadata/sha256_manifest.txt |
| - scripts/validate_dmc.py |
| required_env: |
| - python |
| expected_outputs: |
| - path: stdout |
| type: text |
| success_criteria: |
| - exit_code == 0 |
| prepare: [] |
| inference: [] |
| train: [] |
| finetune: [] |
| evaluate: [] |
| visualize: [] |
| deploy: [] |
|
|
| expected_outputs: |
| - path: stdout |
| type: text |
| description_zh: 验证脚本输出每个 split、字段和 SHA256 的 OK 结果。 |
|
|
| diagnostics: |
| - error_pattern: "缺少文件" |
| likely_cause: 数据集下载不完整或运行 cwd 不在数据集仓库根目录。 |
| action: 重新执行 modelscope download --dataset OneScience/DMC，并在下载后的数据集根目录运行验证命令。 |
| - error_pattern: "SHA256 不一致" |
| likely_cause: 文件被截断、损坏或被替换。 |
| action: 删除损坏文件后重新下载数据集。 |
| - error_pattern: "energy_xtb" |
| likely_cause: extxyz comment 中缺少 MACE DMC 配置要求的能量字段。 |
| action: 检查数据是否为本仓库 DMC XTB 数据，或同步修改模型配置 energy_key。 |
| - error_pattern: "forces_xtb" |
| likely_cause: extxyz Properties 中缺少 MACE DMC 配置要求的力字段。 |
| action: 检查数据是否为本仓库 DMC XTB 数据，或同步修改模型配置 forces_key。 |
|
|
| domain_extension: |
| matchem: |
| chemical_system: |
| elements: |
| - H |
| - C |
| - O |
| properties: |
| - energy |
| - forces |
| units: |
| energy: eV |
| forces: eV/Angstrom |
| structure_format: |
| - extxyz |
|
|
| large_resource: |
| enabled: false |
| total_size: 4.1M |
| file_count: 2 |
| download_policy: full |
| default_download: full |
| minimal_files: |
| - data/DMC/solvent_xtb_train_200.xyz |
| - data/DMC/solvent_xtb_test.xyz |
|
|
| reproducibility: |
| level: minimal |
| goal: 完成一次 DMC extxyz 数据读取和 SHA256 校验。 |
| command_ref: commands.preflight.validate_dataset |
| expected_runtime: less than 1 minute |
| expected_outputs: |
| - stdout |
|
|
