CIF2Peaks

CIF → indexed theoretical powder peak tables for Excel, Origin, and Python.

Batch-export phase, hkl, d, 2θ, q, g, relative intensity, warnings, and optional hkl-normal Young’s modulus when Cij is available.

Install & GUI

Python 3.11+

py -3.11 -m pip install -e .[dev]
cif2peaks-gui
# or: py -3.11 -m cif2peaks.gui
# Windows: start_cif2peaks.bat · quick_export_cif2peaks.bat

1. Drag CIF files/folders · 2. Choose Cu Kα / 30 keV / 83 keV or manual energy · 3. Set d-range · 4. Export Excel

PhaseScout bridge

cif2peaks "D:\path\to\batch" -o hea_peaks.xlsx   # auto-elastic on

Pairs {stem}_elasticity.json / elasticity_index.csv · literature-only packs are not numerical Cij.

CLI

cif2peaks "C:\path\to\cif_folder" -o result.xlsx
cif2peaks folder -o result.xlsx --energy-keV 20
cif2peaks folder -o result.csv

Theoretical peak references only — not experimental fitting, Rietveld, phase-ID DB, or instrument calibration.

R_hkl_with_LP = I_unscaled / V_cell^2
R_hkl_no_LP   = (I_unscaled / LP) / V_cell^2

Use the R column that matches experimental LP handling. Default e^-2M = 1 when no temperature factors. Cij-based moduli are not experimental.

Portable Windows build: build_windows_app.bat → dist\CIF2Peaks_Windows_Portable.zip

py -3.11 -m pytest -q

MIT — LICENSE.