PhononBench-MP40: a spectrum-resolved benchmark dataset for phonon stability
A massive new dataset for predicting crystal lattice stability through advanced phonon spectrum analysis.
Imaginary phonon modes remain a practical bottleneck in computational materials screening because otherwise plausible structures can be locally dynamically unstable under a chosen workflow. Here we present PhononBench-MP40, a spectrum-resolved benchmark dataset of Materials Proje...
ArXiv CS.AI
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PhononBench-MP40 addresses a critical bottleneck in computational materials science by providing a standardized, auditable dataset to filter out dynamically unstable crystal structures. This resource accelerates the discovery of viable new materials by enabling AI models to better predict phonon stability and reduce costly simulation failures.
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