Dataset and models supporting "NEP89: Universal neuroevolution potential for inorganic and organic materials across 89 elements"
Authors/Creators
- 1. The Chinese University of Hong Kong
- 2. Bohai university
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3.
Chalmers University of Technology
- 4. Shenzhen Technology University
- 5. Xinyu Universiy
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6.
University of Science and Technology Beijing
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7.
Bohai University
- 8. Aalto University
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9.
Fuzhou University
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10.
Tel Aviv University
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11.
Zhejiang University
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12.
George Washington University
Description
Description
This repository contains the dataset, source code, demonstration files, and fine-tuning workflows for NEP89, a universal Neuroevolution Potential (NEP) foundation model covering 89 elements across the periodic table, as described in Liang et al., "NEP89: Universal neuroevolution potential for inorganic and organic materials across 89 elements" [arXiv:2504.21286].
Included Files
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Dataset_for_NEP89.zip This archive contains the comprehensive dataset used to train the NEP89 model. It comprises carefully subsampled structures from diverse sources (e.g., OMAT24, MPtrj, SPICE, ANI-1xnr, UNEP-v1, solid-state electrolytes, water, protein, and CH systems), along with newly constructed CHONPS data. The dataset is organized into 11 distinct subsets, which can be used independently or combined into a unified dataset for machine-learned potential (MLP) training and development.
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GPUMD-5.0-NEP89-Demos.zip This archive provides the essential software environment and practical examples for the NEP89 model, including:
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Source code for NEP89 model deployment and performing Molecular Dynamics (MD) simulations.
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Out-of-the-box demos for rapid testing of the NEP89 model.
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Fine-tuning workflows for adapting the NEP89 model to specific chemical environments or high-accuracy requirements.
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Quick Links & Resources
For the most up-to-date resources and detailed instructions, please refer to:
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NEP89 Model: The latest
NEP89potential files are available in the GPUMD GitHub Repository. -
Fine-tuning Tutorial: A step-by-step guide to fine-tuning NEP89 is available in the GPUMD-Tutorials.
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Software Requirement: For optimal performance and compatibility, especially during fine-tuning, we recommend using the latest version of GPUMD (version 5.0).
Additional Information
Further technical details and implementation notes are provided in the README files within each archive.
For repository- and implementation-related inquiries, please contact:
liangting.zj@gmail.com, phychensd@gmail.com, brucenju@gmail.com
Files
GPUMD-5.0-NEP89-Demos.zip
Files
(526.0 MB)
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Additional details
Related works
- Is supplemented by
- Publication: https://arxiv.org/abs/2504.21286 (URL)
Dates
- Available
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2026-04-07
Software
- Repository URL
- https://gpumd.org
- Programming language
- Cuda