README.md

---
license: gpl-3.0
# User-Defined Tags
tags:
  - MatPL
  - NEP
  - machine learning potential
  - materials science
  - pwmat
  - pwmlff
  - extxyz
language:
  - en
  - zh
---

<p align="center">
  <strong>
    <span style="font-size: 30px;">MatPL</span>
  </strong>
</p>

## Dataset Description

The MatPL dataset is an example dataset for training material potentials with `OneScience/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.

The current data package contains approximately 636 files and is approximately 38 MB in size.

## Supported Tasks

This standardized data repository provides the complete data package for the official MatPL examples, including four material systems. It can be used for:
- Training and validation of machine-learning interatomic potential models
- Potential energy surface fitting for material simulations
- Functional testing and benchmark evaluation of the NEP framework

## Dataset Format and Structure

The data files are located in the `data/MatPL/` directory and are organized into shards by material system:

| File Path | Format | shape / Content | Description |
|---|---|---|---|
| `MatPL/AuAg/AuAg-5762.xyz` | extxyz | `[N_frames, N_atoms]` | Configuration data for the AuAg system |
| `MatPL/Cu/pwdata/0_300_MOVEMENT` | pwmat/movement | `[N_frames, N_atoms]` | Training data for the Cu system (300K) |
| `MatPL/Cu/pwdata/1_500_MOVEMENT` | pwmat/movement | `[N_frames, N_atoms]` | Training data for the Cu system (500K) |
| `MatPL/Cu/pwdata/valid_movement` | pwmat/movement | `[N_frames, N_atoms]` | Validation data for the Cu system |
| `MatPL/HfO2/pwdata/init_*/train/atom_type.npy` | npy | `[N_atoms]` | Atomic types for the HfO2 system |
| `MatPL/HfO2/pwdata/init_*/train/energies.npy` | npy | `[N_frames]` | Total configuration energies for the HfO2 system |
| `MatPL/HfO2/pwdata/init_*/train/forces.npy` | npy | `[N_frames, N_atoms×3]` | Atomic forces for the HfO2 system |
| `MatPL/HfO2/pwdata/init_*/train/image_type.npy` | npy | `[N_frames]` | Configuration types for the HfO2 system |
| `MatPL/HfO2/pwdata/init_*/train/lattice.npy` | npy | `[N_frames, 9]` | Simulation cell matrices for the HfO2 system |
| `MatPL/HfO2/pwdata/init_*/train/position.npy` | npy | `[N_frames, N_atoms×3]` | Atomic coordinates for the HfO2 system |
| `MatPL/HfO2/pwdata/init_*/valid/` | npy | Same as above | Validation data shards for the HfO2 system |
| `MatPL/LiSiC/pwdata/init_*/train/` | npy | Same as above | Training data shards for the LiSiC system |
| `MatPL/LiSiC/pwdata/init_*/valid/` | npy | Same as above | Validation data shards for the LiSiC system |
| `metadata/sha256_manifest.txt` | SHA256 | Checksum manifest | File integrity verification |


## How to Use the Dataset


```bash
hf download --dataset OneScience-Sugon/MatPL --local-dir ./data
```


## 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 dataset contains the official MatPL example data. No new samples were generated, and the original data content was not modified.

- **Original Source**: Official MatPL repository
- **License**: Refer to the original MatPL data source, the OneScience repository, and the ModelScope page for applicable terms