Datasets:
License:
| 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 | |