Data README — matbench_phonons
Source
Primary benchmark: Dunn et al. (2020), "Benchmarking materials property prediction methods: the Matbench test set and Automatminer reference algorithm", npj Computational Materials 6:138. DOI: 10.1038/s41524-020-00406-3
Original data: Petretto et al. (2018), "High-throughput density-functional perturbation theory phonons for inorganic materials", Scientific Data 5:180065. DOI: 10.1038/sdata.2018.65
Raw download URL: https://ml.materialsproject.org/projects/matbench_phonons.json.gz
License
MIT (Matbench project)
DFPT Provenance
All 1265 entries are results from Density Functional Perturbation Theory (DFPT) calculations performed with the ABINIT software package. Crystal structures were taken from the Materials Project database. The target quantity is the "last phdos peak" — the highest-frequency peak in the phonon density of states curve, in units of cm⁻¹.
Column Description
| Column | Name | Units | Description |
|---|---|---|---|
| 0 | omega_max_cm1 |
cm⁻¹ | Phonon DOS peak maximum frequency (output) |
| 1 | x_Ag |
dimensionless | Normalized site fraction of Ag (input) |
| 2 | x_Al |
dimensionless | Normalized site fraction of Al (input) |
| ... | ... | ... | ... |
| 64 | x_Zr |
dimensionless | Normalized site fraction of Zr (input) |
Total: 1 output column + 64 element-fraction columns = 65 columns. Covered elements (64): Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, F, Fe, Ga, Ge, H, Hf, Hg, I, In, Ir, K, La, Li, Mg, Mn, Mo, N, Na, Nb, Ni, O, Os, P, Pb, Pd, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sn, Sr, Ta, Tc, Te, Ti, Tl, V, W, Y, Zn, Zr.
Element fractions are computed from pymatgen Structure site occupancies:
x_El = (sum of El site occupancies in unit cell) / (total site occupancies)
Each row sums to 1.0 across all x_* columns.
Rebuild Instructions
bash download.sh
Requires: curl, python3 (stdlib only — no third-party packages needed).
Downloads ~2 MB gzip file, parses Structure JSON, writes data.csv.
The raw gzip is cached at _raw/matbench_phonons.json.gz.
Statistics
- Samples: 1265
- Output range: ~20–1500 cm⁻¹ (right-skewed distribution)
- Most materials contain 1–3 distinct elements; element fraction matrix is sparse