OneScience-Group/NEP

NEP

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

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.