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Published January 25, 2026 | Version v4.8
Software Open

brucefan1983/GPUMD: GPUMD-v4.8

Authors/Creators

  • 1. Chalmers University of Technology
  • 2. @deepsiminc
  • 3. Westlake University
  • 4. USTB
  • 5. Aalto University
  • 6. The Chinese University of Hong Kong
  • 7. Johns Hopkins University
  • 8. 中国建筑科学研究院

Description

GPUMD-v4.8

  • Updates for the nep executable:

    • Changed to also fine-tune the descriptor parameters for the fine_tune keyword, which has been tested to lead to higher accuracy than fine-tuning the neural network parameters only. #1295
    • For qNEP models, added lambda_q and lambda_z to set the loss weights for the total charge (presently zero) and Born effective charge (BEC). #1293

  • New gnep executable:

    • This has been in existence for quite a few months, but only became mature recently. It provides an alternative way to train certain versions of NEP potential models.

  • Updates for the gpumd executable:

    • The fix keyword is in effective for the minimize sd keyword, which can be used to fix atoms during minimization. #1319

Files

brucefan1983/GPUMD-v4.8.zip

Files (31.8 MB)

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md5:4a4f8b173e2628117033b3f134253e94
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Additional details

Related works

Is supplement to
Software: https://github.com/brucefan1983/GPUMD/tree/v4.8 (URL)

Software

Repository URL
https://github.com/brucefan1983/GPUMD