| # 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](https://doi.org/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](https://doi.org/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 |
| 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 |
| |
