OneScience-Group/MatPL

1---2license: gpl-3.03# User-Defined Tags4tags:5  - MatPL6  - NEP7  - machine learning potential8  - materials science9  - pwmat10  - pwmlff11  - extxyz12language:13  - en14  - zh15---16 17<p align="center">18  <strong>19    <span style="font-size: 30px;">MatPL</span>20  </strong>21</p>22 23## Dataset Description24 25The MatPL dataset is an example dataset for training material potentials with `OneScience-Group/NEP`. It contains multiple material systems, including AuAg, Cu, HfO2, and LiSiC, and covers the `pwmat/movement`, `pwmlff/npy`, and `extxyz` data formats. The data include atomic coordinates, simulation cell information, energies, and forces for different material systems in different configurations, and serve as a standard benchmark dataset for learning and validating machine-learning interatomic potential methods such as NEP.26 27The current data package contains approximately 636 files and is approximately 38 MB in size.28 29## Supported Tasks30 31This standardized data repository provides the complete data package for the official MatPL examples, including four material systems. It can be used for:32- Training and validation of machine-learning interatomic potential models33- Potential energy surface fitting for material simulations34- Functional testing and benchmark evaluation of the NEP framework35 36## Dataset Format and Structure37 38The data files are located in the `data/MatPL/` directory and are organized into shards by material system:39 40| File Path | Format | shape / Content | Description |41|---|---|---|---|42| `MatPL/AuAg/AuAg-5762.xyz` | extxyz | `[N_frames, N_atoms]` | Configuration data for the AuAg system |43| `MatPL/Cu/pwdata/0_300_MOVEMENT` | pwmat/movement | `[N_frames, N_atoms]` | Training data for the Cu system (300K) |44| `MatPL/Cu/pwdata/1_500_MOVEMENT` | pwmat/movement | `[N_frames, N_atoms]` | Training data for the Cu system (500K) |45| `MatPL/Cu/pwdata/valid_movement` | pwmat/movement | `[N_frames, N_atoms]` | Validation data for the Cu system |46| `MatPL/HfO2/pwdata/init_*/train/atom_type.npy` | npy | `[N_atoms]` | Atomic types for the HfO2 system |47| `MatPL/HfO2/pwdata/init_*/train/energies.npy` | npy | `[N_frames]` | Total configuration energies for the HfO2 system |48| `MatPL/HfO2/pwdata/init_*/train/forces.npy` | npy | `[N_frames, N_atoms×3]` | Atomic forces for the HfO2 system |49| `MatPL/HfO2/pwdata/init_*/train/image_type.npy` | npy | `[N_frames]` | Configuration types for the HfO2 system |50| `MatPL/HfO2/pwdata/init_*/train/lattice.npy` | npy | `[N_frames, 9]` | Simulation cell matrices for the HfO2 system |51| `MatPL/HfO2/pwdata/init_*/train/position.npy` | npy | `[N_frames, N_atoms×3]` | Atomic coordinates for the HfO2 system |52| `MatPL/HfO2/pwdata/init_*/valid/` | npy | Same as above | Validation data shards for the HfO2 system |53| `MatPL/LiSiC/pwdata/init_*/train/` | npy | Same as above | Training data shards for the LiSiC system |54| `MatPL/LiSiC/pwdata/init_*/valid/` | npy | Same as above | Validation data shards for the LiSiC system |55| `metadata/sha256_manifest.txt` | SHA256 | Checksum manifest | File integrity verification |56 57 58## How to Use the Dataset59 60 61```bash62hf download --dataset OneScience-Group/MatPL --local-dir ./data63```64 65 66## Official OneScience Information67 68| Platform | OneScience Main Repository | Skills Repository |69|---|---|---|70| Gitee | https://gitee.com/onescience-ai/onescience | https://gitee.com/onescience-ai/oneskills |71| GitHub | https://github.com/onescience-ai/OneScience | https://github.com/onescience-ai/oneskills |72 73## Limitations and License74 75This dataset contains the official MatPL example data. No new samples were generated, and the original data content was not modified.76 77- **Original Source**: Official MatPL repository78- **License**: Refer to the original MatPL data source, the OneScience repository, and the ModelScope page for applicable terms79