Datasets:

OneScience-Sugon
/

mp20

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+__pycache__/
+*.py[cod]
+outputs/

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+---
+# User-Defined Tags
+tags:
+  - MP-20
+  - Materials Project
+  - crystal structure
+  - inorganic materials
+  - CIF
+  - materials generation
+language:
+  - en
+  - zh
+license: cc-by-4.0
+---
+<p align="center">
+  <strong>
+    <span style="font-size: 30px;">MP-20</span>
+  </strong>
+</p>
+## Dataset Description
+MP-20 is derived from the Materials Project database (Jain et al., 2013) and contains approximately 45,000 common inorganic materials. It covers most experimentally known materials with no more than 20 atoms in the unit cell. The data includes elemental compositions, CIF structures, space groups, formation energies per atom, DFT band gaps, bulk moduli, and magnetic densities.
+Source paper: A. Jain *et al.*, *Commentary: The Materials Project: A materials genome approach to accelerating materials innovation*, **APL Materials 1**, 011002 (2013).<br>
+Paper: https://pubs.aip.org/aip/apm/article/1/1/011002/119685<br>
+DOI: https://doi.org/10.1063/1.4812323
+This repository provides both raw CSV files and preprocessed caches. The data split contains 27,136 structures in the training set, 9,047 structures in the validation set, and 9,046 structures in the test set, for a total of 45,229 crystal structures.
+The current data package contains 30 data files totaling approximately 83 MB.
+## Supported Tasks
+This standardized data repository organizes the MP-20 training, validation, and test data for:
+- Data analysis and statistics for inorganic crystal structures
+- Training and evaluation of crystal structure generation tasks
+- Conditional modeling of material properties
+- Research on properties such as formation energy, band gap, bulk modulus, and magnetic density
+- Crystal data loading, preprocessing, and data pipeline validation
+## Dataset Format and Structure
+The data files are located in the `data/MP20/` directory:
+```text
+data/MP20/
+├── raw/mp_20/
+│   ├── train.csv
+│   ├── val.csv
+│   └── test.csv
+└── cache/mp_20/
+    ├── train/
+    ├── val/
+    └── test/
+```
+| File Path | Format | Shape / Content | Description |
+|---|---|---|---|
+| `raw/mp_20/train.csv` | CSV + CIF | 27,136 structures | Raw crystal and property data for the training set |
+| `raw/mp_20/val.csv` | CSV + CIF | 9,047 structures | Raw crystal and property data for the validation set |
+| `raw/mp_20/test.csv` | CSV + CIF | 9,046 structures | Raw crystal and property data for the test set |
+| `cache/mp_20/train/` | NPY + JSON | 27,136 structures | Preprocessed cache for the training set |
+| `cache/mp_20/val/` | NPY + JSON | 9,047 structures | Preprocessed cache for the validation set |
+| `cache/mp_20/test/` | NPY + JSON | 9,046 structures | Preprocessed cache for the test set |
+| `metadata/sha256_manifest.txt` | SHA256 | 30 records | Data file integrity checksum manifest |
+### CSV Data Format
+Each row in a CSV file corresponds to one crystal structure. The `cif` field stores complete multiline CIF text, so the number of samples cannot be determined using a standard text line count.
+| Field | Type | Description |
+|---|---|---|
+| `material_id` | str | Materials Project structure ID |
+| `pretty_formula` | str | Chemical formula |
+| `elements` | list[str] | Set of elements in the structure |
+| `cif` | str | Crystal structure in CIF format |
+| `spacegroup_number` | int | Space group number |
+| `formation_energy_per_atom` | float | Formation energy per atom |
+| `dft_band_gap` | float | DFT band gap |
+| `dft_bulk_modulus` | float / null | DFT bulk modulus; null for some samples |
+| `dft_mag_density` | float | DFT magnetic density |
+### Cache Data Format
+Each `train`, `val`, and `test` cache directory contains the following files:
+| File | Type | Shape | Description |
+|---|---|---|---|
+| `atomic_numbers.npy` | int64 | `[N_atoms_total]` | Atomic numbers concatenated across all structures |
+| `cell.npy` | float64 | `[N_structures, 3, 3]` | Unit-cell matrices |
+| `num_atoms.npy` | int64 | `[N_structures]` | Number of atoms in each structure |
+| `pos.npy` | float64 | `[N_atoms_total, 3]` | Fractional coordinates concatenated across all structures |
+| `structure_id.npy` | str | `[N_structures]` | Structure IDs |
+| `formation_energy_per_atom.json` | JSON | `[N_structures]` | Formation energy per atom property |
+| `dft_band_gap.json` | JSON | `[N_structures]` | DFT band gap property |
+| `dft_bulk_modulus.json` | JSON | `[N_structures]` | DFT bulk modulus property |
+| `dft_mag_density.json` | JSON | `[N_structures]` | DFT magnetic density property |
+## How to Use the Dataset
+Download the dataset:
+```bash
+hf download --dataset OneScience-Sugon/mp20 --local-dir ./data
+```
+Validate the dataset directory, sample counts, array shapes, and SHA256 checksums:
+```bash
+python scripts/validate_mp20.py \
+  --dataset-root data/MP20 \
+  --checksum-manifest metadata/sha256_manifest.txt
+```
+Skip SHA256 verification and check only the data structure:
+```bash
+python scripts/validate_mp20.py \
+  --dataset-root data/MP20 \
+  --skip-checksum
+```
+## Official OneScience Information
+| Platform | OneScience Main Repository | Skills Repository |
+|---|---|---|
+| Gitee | https://gitee.com/onescience-ai/onescience | https://gitee.com/onescience-ai/oneskills |
+| GitHub | https://github.com/onescience-ai/OneScience | https://github.com/onescience-ai/oneskills |
+## Limitations and License
+This repository standardizes the directory structure of the MP-20 data and provides raw CSV files, preprocessed caches, a checksum manifest, and a validation script. It does not generate new samples or alter the original crystal structures or property data.
+- The structures and properties in the data come from the Materials Project and the original MP-20 data curation pipeline. When using the data, cite the 2013 Materials Project paper by Jain et al. and the specific data version used.
+- Some material properties contain missing values and must be filtered or masked as appropriate for the task.
+- The Materials Project states that its data is licensed under the [Creative Commons Attribution 4.0 International (CC BY 4.0)](https://creativecommons.org/licenses/by/4.0/) license. This repository uses the same data license; appropriate attribution must be retained when using or redistributing the data.
+- If individual entries contain third-party contributed data or additional restrictions, refer to the source of the corresponding entry and the information on its Materials Project page.

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+---
+# 用户自定义标签
+tags:
+  - MP-20
+  - Materials Project
+  - crystal structure
+  - inorganic materials
+  - CIF
+  - materials generation
+language:
+  - en
+  - zh
+license: CC BY 4.0
+---
+<p align="center">
+  <strong>
+    <span style="font-size: 30px;">MP-20</span>
+  </strong>
+</p>
+## 数据集描述
+MP-20 来源于 Materials Project 数据库（Jain 等，2013），包含约 4.5 万种通用无机材料，覆盖大多数实验已知且单位晶胞原子数不超过 20 的材料。数据包含元素组成、CIF 结构、空间群、单原子形成能、DFT 带隙、体积模量和磁密度等信息。
+数据来源论文：A. Jain *et al.*, *Commentary: The Materials Project: A materials genome approach to accelerating materials innovation*, **APL Materials 1**, 011002 (2013)。<br>
+论文链接：https://pubs.aip.org/aip/apm/article/1/1/011002/119685<br>
+DOI：https://doi.org/10.1063/1.4812323
+本仓库提供原始 CSV 和预处理 cache 两种形式。数据划分包含训练集 27,136 个结构、验证集 9,047 个结构和测试集 9,046 个结构，共 45,229 个晶体结构。
+当前数据包包含 30 个数据文件，约 83 MB。
+## 数据集支持的任务
+本标准化数据仓库整理了 MP-20 的训练、验证和测试数据，可用于：
+- 无机晶体结构的数据分析与统计
+- 晶体结构生成任务的训练和评测
+- 材料属性条件建模
+- 形成能、带隙、体积模量和磁密度等属性研究
+- 晶体数据加载、预处理和数据管线验证
+## 数据集的格式和结构
+数据文件位于 `data/MP20/` 目录下：
+```text
+data/MP20/
+├── raw/mp_20/
+│   ├── train.csv
+│   ├── val.csv
+│   └── test.csv
+└── cache/mp_20/
+    ├── train/
+    ├── val/
+    └── test/
+```
+| 文件路径 | 格式 | shape / 内容 | 说明 |
+|---|---|---|---|
+| `raw/mp_20/train.csv` | CSV + CIF | 27,136 个结构 | 训练集原始晶体与属性数据 |
+| `raw/mp_20/val.csv` | CSV + CIF | 9,047 个结构 | 验证集原始晶体与属性数据 |
+| `raw/mp_20/test.csv` | CSV + CIF | 9,046 个结构 | 测试集原始晶体与属性数据 |
+| `cache/mp_20/train/` | NPY + JSON | 27,136 个结构 | 训练集预处理缓存 |
+| `cache/mp_20/val/` | NPY + JSON | 9,047 个结构 | 验证集预处理缓存 |
+| `cache/mp_20/test/` | NPY + JSON | 9,046 个结构 | 测试集预处理缓存 |
+| `metadata/sha256_manifest.txt` | SHA256 | 30 条记录 | 数据文件完整性校验清单 |
+### CSV 数据格式
+CSV 文件中的每一行对应一个晶体结构。`cif` 字段保存完整的多行 CIF 文本，因此不能使用普通文本行数统计样本数量。
+| 字段 | 类型 | 说明 |
+|---|---|---|
+| `material_id` | str | Materials Project 结构 ID |
+| `pretty_formula` | str | 化学式 |
+| `elements` | list[str] | 结构中的元素集合 |
+| `cif` | str | CIF 格式晶体结构 |
+| `spacegroup_number` | int | 空间群编号 |
+| `formation_energy_per_atom` | float | 单原子形成能 |
+| `dft_band_gap` | float | DFT 带隙 |
+| `dft_bulk_modulus` | float / null | DFT 体积模量，部分样本为空值 |
+| `dft_mag_density` | float | DFT 磁密度 |
+### Cache 数据格式
+每个 `train`、`val`、`test` cache 目录包含以下文件：
+| 文件 | 类型 | shape | 说明 |
+|---|---|---|---|
+| `atomic_numbers.npy` | int64 | `[N_atoms_total]` | 所有结构拼接后的原子序数 |
+| `cell.npy` | float64 | `[N_structures, 3, 3]` | 晶胞矩阵 |
+| `num_atoms.npy` | int64 | `[N_structures]` | 每个结构的原子数 |
+| `pos.npy` | float64 | `[N_atoms_total, 3]` | 所有结构拼接后的分数坐标 |
+| `structure_id.npy` | str | `[N_structures]` | 结构 ID |
+| `formation_energy_per_atom.json` | JSON | `[N_structures]` | 单原子形成能属性 |
+| `dft_band_gap.json` | JSON | `[N_structures]` | DFT 带隙属性 |
+| `dft_bulk_modulus.json` | JSON | `[N_structures]` | DFT 体积模量属性 |
+| `dft_mag_density.json` | JSON | `[N_structures]` | DFT 磁密度属性 |
+## 数据集使用方式
+下载数据集：
+```bash
+hf download --dataset OneScience-Sugon/mp20 --local-dir ./data
+```
+验证数据集目录、样本数量、数组 shape 和 SHA256：
+```bash
+python scripts/validate_mp20.py \
+  --dataset-root data/MP20 \
+  --checksum-manifest metadata/sha256_manifest.txt
+```
+跳过 SHA256、只检查数据结构：
+```bash
+python scripts/validate_mp20.py \
+  --dataset-root data/MP20 \
+  --skip-checksum
+```
+## OneScience 官方信息
+| 平台 | OneScience 主仓库 | Skills 仓库 |
+|---|---|---|
+| Gitee | https://gitee.com/onescience-ai/onescience | https://gitee.com/onescience-ai/oneskills |
+| GitHub | https://github.com/onescience-ai/OneScience | https://github.com/onescience-ai/oneskills |
+## 限制与许可证
+本仓库对 MP-20 数据进行目录标准化，并提供原始 CSV、预处理 cache、校验清单和验证脚本，没有生成新样本或改变原始晶体及属性内容���
+- 数据中的结构与属性来自 Materials Project 及 MP-20 原始数据整理流程。使用数据时应引用 Jain 等 2013 年的 Materials Project 论文和实际使用的数据版本。
+- 部分材料属性存在缺失值，使用时需要根据具体任务进行过滤或掩码处理。
+- Materials Project 官方声明其数据采用 [Creative Commons Attribution 4.0 International（CC BY 4.0）](https://creativecommons.org/licenses/by/4.0/) 许可。本仓库沿用该数据许可，使用和再分发时需要保留适当署名。
+- 如个别条目包含第三方贡献数据或额外限制，应以对应条目的来源和 Materials Project 页面说明为准。

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manifest.yaml ADDED Viewed

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+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

metadata/schema.yaml ADDED Viewed

	@@ -0,0 +1,47 @@

+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

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onescience_relations.yaml ADDED Viewed

	@@ -0,0 +1,17 @@

+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
+required_datasets: []

onescience_run_manifest.yaml ADDED Viewed

	@@ -0,0 +1,260 @@

+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

scripts/validate_mp20.py ADDED Viewed

	@@ -0,0 +1,154 @@

+#!/usr/bin/env python3
+"""Validate the standardized OneScience MP-20 dataset package."""
+from __future__ import annotations
+import argparse
+import csv
+import hashlib
+import json
+import sys
+from pathlib import Path
+import numpy as np
+EXPECTED_SPLITS = {"train": 27136, "val": 9047, "test": 9046}
+REQUIRED_COLUMNS = {
+    "material_id",
+    "formation_energy_per_atom",
+    "dft_band_gap",
+    "pretty_formula",
+    "elements",
+    "cif",
+    "spacegroup_number",
+    "dft_bulk_modulus",
+    "dft_mag_density",
+}
+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",
+}
+def require_file(path: Path) -> None:
+    if not path.is_file():
+        raise FileNotFoundError(f"missing file: {path}")
+def sha256_file(path: Path) -> str:
+    digest = hashlib.sha256()
+    with path.open("rb") as handle:
+        for chunk in iter(lambda: handle.read(1024 * 1024), b""):
+            digest.update(chunk)
+    return digest.hexdigest()
+def validate_csv(path: Path, expected_rows: int) -> None:
+    require_file(path)
+    with path.open(encoding="utf-8", newline="") as handle:
+        reader = csv.DictReader(handle)
+        columns = set(reader.fieldnames or [])
+        missing = REQUIRED_COLUMNS - columns
+        if missing:
+            raise ValueError(f"missing CSV columns in {path}: {sorted(missing)}")
+        rows = sum(1 for _ in reader)
+    if rows != expected_rows:
+        raise ValueError(f"unexpected CSV rows in {path}: {rows} != {expected_rows}")
+def validate_cache(path: Path, expected_structures: int) -> None:
+    for name in REQUIRED_ARRAYS | PROPERTY_FILES:
+        require_file(path / name)
+    atomic_numbers = np.load(path / "atomic_numbers.npy", mmap_mode="r", allow_pickle=False)
+    cells = np.load(path / "cell.npy", mmap_mode="r", allow_pickle=False)
+    num_atoms = np.load(path / "num_atoms.npy", mmap_mode="r", allow_pickle=False)
+    positions = np.load(path / "pos.npy", mmap_mode="r", allow_pickle=False)
+    structure_ids = np.load(path / "structure_id.npy", mmap_mode="r", allow_pickle=False)
+    if cells.shape != (expected_structures, 3, 3):
+        raise ValueError(f"unexpected cell shape in {path}: {cells.shape}")
+    if num_atoms.shape != (expected_structures,):
+        raise ValueError(f"unexpected num_atoms shape in {path}: {num_atoms.shape}")
+    if structure_ids.shape != (expected_structures,):
+        raise ValueError(f"unexpected structure_id shape in {path}: {structure_ids.shape}")
+    total_atoms = int(num_atoms.sum())
+    if atomic_numbers.shape != (total_atoms,):
+        raise ValueError(f"atomic_numbers and num_atoms disagree in {path}")
+    if positions.shape != (total_atoms, 3):
+        raise ValueError(f"positions and num_atoms disagree in {path}")
+    for name in PROPERTY_FILES:
+        payload = json.loads((path / name).read_text(encoding="utf-8"))
+        if len(payload.get("values", [])) != expected_structures:
+            raise ValueError(f"unexpected property length in {path / name}")
+def read_checksum_manifest(path: Path) -> list[tuple[str, str]]:
+    require_file(path)
+    entries: list[tuple[str, str]] = []
+    with path.open(encoding="utf-8") as handle:
+        for line_no, raw in enumerate(handle, start=1):
+            line = raw.strip()
+            if not line:
+                continue
+            parts = line.split(None, 1)
+            if len(parts) != 2:
+                raise ValueError(f"invalid checksum line {line_no}: {raw!r}")
+            entries.append((parts[0], parts[1]))
+    return entries
+def validate_checksums(package_root: Path, manifest_path: Path) -> int:
+    entries = read_checksum_manifest(manifest_path)
+    for expected_hash, relative_path in entries:
+        target = package_root / relative_path
+        require_file(target)
+        if sha256_file(target) != expected_hash:
+            raise ValueError(f"checksum mismatch: {relative_path}")
+    return len(entries)
+def main() -> int:
+    parser = argparse.ArgumentParser(description=__doc__)
+    parser.add_argument("--dataset-root", default="data/MP20")
+    parser.add_argument("--checksum-manifest", default="metadata/sha256_manifest.txt")
+    parser.add_argument("--skip-checksum", action="store_true")
+    args = parser.parse_args()
+    package_root = Path.cwd()
+    dataset_root = Path(args.dataset_root)
+    raw_root = dataset_root / "raw/mp_20"
+    cache_root = dataset_root / "cache/mp_20"
+    for split, expected_count in EXPECTED_SPLITS.items():
+        validate_csv(raw_root / f"{split}.csv", expected_count)
+        validate_cache(cache_root / split, expected_count)
+    checksum_count = 0
+    if not args.skip_checksum:
+        checksum_count = validate_checksums(package_root, Path(args.checksum_manifest))
+    print("MP-20 dataset validation passed")
+    print(f"structures: {sum(EXPECTED_SPLITS.values())}")
+    print(f"splits: {EXPECTED_SPLITS}")
+    print(f"checksum entries verified: {checksum_count}")
+    return 0
+if __name__ == "__main__":
+    try:
+        raise SystemExit(main())
+    except Exception as exc:
+        print(f"MP-20 dataset validation failed: {exc}", file=sys.stderr)
+        raise SystemExit(1)