Preprocessed data for Phonon Fine-tuning (PFT).
收藏Figshare2026-01-13 更新2026-04-28 收录
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https://figshare.com/articles/dataset/Preprocessed_data_for_Phonon_Fine-tuning_PFT_/31049869
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资源简介:
Preprocessed MDR Phonon PBE dataset (https://alexandria.icams.rub.de/data/phonon_benchmark/) to be used for phonon fine-tuning, as introduced in "PFT: Phonon Fine-tuning for Machine Learning Interatomic Potentials" (https://arxiv.org/abs/2601.07742). The test set was constructed by combining the 91 materials with mp-ids that are not in MPtrj, and randomly selected materials for a total of 1000 calculations. The remaining calculations are split into train/validation with proportion 95/5. The training and validation files are preprocessed into .aselmbd files with the Hessian stored in atoms.info["hessian"].
创建时间:
2026-01-13



