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OneScience-Group/MatPL

MatPL Dataset Description The 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… See the full description on the dataset page: https://huggingface.co/datasets/OneScience-Group/MatPL.

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MatPL

Dataset Description

The 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.

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-Group/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