Fine tuning CHGNet with DFT energies and forces #62
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bowen-bd
Atefeh-Yadegarifard
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Dear CHGNet developers, |
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Answered by
bowen-bd
Aug 21, 2023
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For fine-tuning code, please refer to: For parsing VASP output into fine-tuning dataset, please refer to: |
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janosh
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For fine-tuning code, please refer to:
https://github.com/CederGroupHub/chgnet/blob/main/examples/fine_tuning.ipynb
For parsing VASP output into fine-tuning dataset, please refer to:
https://github.com/CederGroupHub/chgnet/blob/main/chgnet/utils/vasp_utils.py