MDR PBE Phonons in MPtrj

Created: Jan 8, 2026 8.51k structures Open CC-BY-4.0
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Description

Subset of the MDR Phonon PBE dataset to be used for phonon fine-tuning, as introduced in "PFT: Phonon Fine-tuning for Machine Learning Interatomic Potentials". This dataset was constructed by randomly sampling 8,510 structures with overlapping mp-id's with MPtrj and preprocessing into .aselmbd files with the Hessian stored in atoms.info["hessian"].

Derived From

  1. MDR Phonon PBE

Authors

  1. Teddy Koker

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