| --- |
| license: gpl-3.0 |
| tags: |
| - MatPL |
| - NEP |
| - machine-learning-potential |
| - materials-science |
| - pwmat |
| - pwmlff |
| - extxyz |
| language: |
| - en |
| --- |
| |
| <p align="center"> |
| <strong> |
| <span style="font-size: 30px;">NEP</span> |
| </strong> |
| </p> |
| |
| ## Dataset Description |
|
|
| The NEP dataset provides example data for training materials potentials with `OneScience-Group/NEP`. It includes several materials systems, such as AuAg, Cu, HfO2, and LiSiC, in `pwmat/movement`, `pwmlff/npy`, and `extxyz` formats. The dataset contains atomic coordinates, cell information, energies, and forces for different configurations of these systems. It is intended as a standard benchmark for learning and validating machine-learning interatomic potential methods, including NEP. |
|
|
| The current package contains approximately 636 data and metadata files totaling about 38 MB. |
|
|
| ## Supported Tasks |
|
|
| This standardized data repository packages the complete official MatPL examples for four materials systems. It can be used for: |
|
|
| - Training and validating machine-learning interatomic potentials |
| - Fitting potential energy surfaces for materials simulations |
| - Functional testing and benchmarking of the NEP framework |
|
|
| ## Dataset Formats and Structure |
|
|
| Data files are stored under `data/MatPL/` and grouped by materials system: |
|
|
| | Path | Format | Shape/content | Description | |
| | --- | --- | --- | --- | |
| | `data/MatPL/AuAg/AuAg-5762.xyz` | extxyz | `[N_frames, N_atoms]` | Configurations for the AuAg system | |
| | `data/MatPL/Cu/pwdata/0_300_MOVEMENT` | pwmat/movement | `[N_frames, N_atoms]` | Cu training data at 300 K | |
| | `data/MatPL/Cu/pwdata/1_500_MOVEMENT` | pwmat/movement | `[N_frames, N_atoms]` | Cu training data at 500 K | |
| | `data/MatPL/Cu/pwdata/valid_movement` | pwmat/movement | `[N_frames, N_atoms]` | Cu validation data | |
| | `data/MatPL/HfO2/pwdata/init_*/train/atom_type.npy` | npy | `[N_atoms]` | Atomic species for the HfO2 system | |
| | `data/MatPL/HfO2/pwdata/init_*/train/energies.npy` | npy | `[N_frames]` | Total configuration energies for the HfO2 system | |
| | `data/MatPL/HfO2/pwdata/init_*/train/forces.npy` | npy | `[N_frames, N_atoms×3]` | Atomic forces for the HfO2 system | |
| | `data/MatPL/HfO2/pwdata/init_*/train/image_type.npy` | npy | `[N_frames]` | Configuration types for the HfO2 system | |
| | `data/MatPL/HfO2/pwdata/init_*/train/lattice.npy` | npy | `[N_frames, 9]` | Cell matrices for the HfO2 system | |
| | `data/MatPL/HfO2/pwdata/init_*/train/position.npy` | npy | `[N_frames, N_atoms×3]` | Atomic coordinates for the HfO2 system | |
| | `data/MatPL/HfO2/pwdata/init_*/valid/` | npy | Same as above | HfO2 validation-data shards | |
| | `data/MatPL/LiSiC/pwdata/init_*/train/` | npy | Same as above | LiSiC training-data shards | |
| | `data/MatPL/LiSiC/pwdata/init_*/valid/` | npy | Same as above | LiSiC validation-data shards | |
| | `metadata/sha256_manifest.txt` | SHA-256 | Integrity manifest | File-integrity checksums | |
|
|
| ## Downloading the Dataset |
|
|
| ```bash |
| hf download --dataset OneScience-Group/NEP --local-dir ./data |
| ``` |
|
|
| ## Official OneScience Resources |
|
|
| | 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 dataset consists of the official MatPL example data. No new samples were generated, and the original data contents were not modified. |
|
|
| - **Original source:** Official MatPL repository |
| - **Model card metadata:** `gpl-3.0`, normalized from the source `GPLv3` declaration |
| - **Source terms:** Before redistribution or production use, review the licensing and provenance information provided by the original MatPL data sources and the OneScience repository. These source-specific terms remain authoritative for any component with separate licensing. |
|
|
