Preprocessed data for Phonon Fine-tuning (PFT).

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Authors: Teddy Koker
Cited by: 0

Abstract

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"].

Fields of Study & Subjects

Machine Learning in Materials Science Advanced Chemical Physics Studies Model Reduction and Neural Networks

Publication details

Journal / source
Figshare
Publication date
1 January 2026
Document type
Dataset