PhononBench-MP40: A Benchmark Dataset for Phonon Stability in Materials
PhononBench-MP40, a newly established benchmark dataset, tackles the challenge of imaginary phonon modes in the realm of computational materials screening. It is based on 47,969 tasks from the Materials Project MP40 workflow, offering 46,899 finalized entries that feature corresponding stability labels and local phonopy YAML spectra. Within this dataset, there are 16,683 stable records and 30,216 unstable ones, along with 1,067 relaxation failures documented separately. Stability labels and the lowest sampled frequency are obtained from the local YAML spectrum. This dataset can be accessed freely through the Science Data Bank.
Key facts
- PhononBench-MP40 is a spectrum-resolved benchmark dataset for phonon stability.
- It is derived from 47,969 Materials Project MP40 workflow tasks.
- The dataset provides 46,899 completed records with paired stability labels and local phonopy YAML spectra.
- Includes 16,683 stable and 30,216 unstable records.
- 1,067 relaxation failures are reported separately.
- Stability label and lowest sampled frequency are derived from the local YAML spectrum.
- Dataset is openly available through Science Data Bank.
- Addresses imaginary phonon modes as a bottleneck in computational materials screening.
Entities
Institutions
- Materials Project
- Science Data Bank