RXR-Mask is a Python package for modeling and analyzing resonant X-ray reflectivity (RXR) from multilayer heterostructures. It provides a flexible framework for simulating X-ray reflectometry with support for magnetic materials, interface roughness, and multiple computational backends.
- Multilayer Structures.
- Resonant X-ray Reflectivity.
- Energy Scans.
- Magnetic Materials.
- Interface Roughness.
- Pythonreflectivity: High-performance Cython-based calculations
- Python ≥ 3.10
- NumPy, SciPy, Matplotlib, Cython (for compilation)
- Additional dependencies: see
requirements.txt
git clone https://github.com/niaggar/rxr-mask.git
cd rxr-mask
pip install -e .import numpy as np
from rxrmask.core import Atom, Structure, FormFactorLocalDB, ParametersContainer
from rxrmask.core import create_compound
from rxrmask.backends import reflectivity_pr
from rxrmask.utils import plot_reflectivity
# Create atoms with form factors
sr_ff = FormFactorLocalDB(element="Sr", is_magnetic=False)
ti_ff = FormFactorLocalDB(element="Ti", is_magnetic=False)
o_ff = FormFactorLocalDB(element="O", is_magnetic=False)
sr_atom = Atom(Z=38, name="Sr", ff=sr_ff)
ti_atom = Atom(Z=22, name="Ti", ff=ti_ff)
o_atom = Atom(Z=8, name="O", ff=o_ff)
# Create compound
parameters_container = ParametersContainer()
srtio3 = create_compound(
parameters_container=parameters_container,
name="SrTiO3",
formula="Sr:1,Ti:1,O:3",
thickness=50.0,
density=5.12,
atoms=[sr_atom, ti_atom, o_atom],
roughness=2.0
)
# Build structure
structure = Structure(name="STO Film", n_compounds=1, params_container=parameters_container)
structure.add_compound(0, srtio3)
structure.validate_compounds()
structure.create_layers(step=0.1)
# Calculate reflectivity
E_eV = 600
theta = np.linspace(0.1, 89.1, num=1000)
qz = np.sin(theta * np.pi / 180) * (E_eV * 0.001013546143)
qz_calc, R_sigma, R_pi = reflectivity_pr(structure, qz, E_eV)
# Plot results
plot_reflectivity(qz_calc, R_sigma, R_pi, E_eV, "SrTiO3 Film")from rxrmask.backends import energy_scan_pr
from rxrmask.utils import plot_energy_scan
# Energy scan at fixed angle
energies = np.linspace(630, 670, num=200)
theta_deg = 15.0
e_calc, R_sigma, R_pi = energy_scan_pr(structure, energies, theta_deg)
plot_energy_scan(e_calc, R_sigma, R_pi, theta_deg, "SrTiO3 Energy Scan")from rxrmask.utils import plot_density_profile, get_density_profile_from_element_data
# Calculate density profiles
z, density_profiles, magnetic_profiles, atoms = get_density_profile_from_element_data(
structure.element_data, structure.atoms, structure.step
)
# Plot density profiles
plot_density_profile(z, density_profiles, title="SrTiO3 Density Profile")rxr-mask/
├── rxrmask/
│ ├── core/ # Core objects (Atoms, Compounds, Structures)
│ ├── backends/ # Computational engines (PythonReflectivity, UDKM)
│ ├── utils/ # Plotting and helper functions
│ └── materials/ # Local atomic form factor databases
├── pythonreflectivity/ # Cython backend implementation
├── docs/ # Sphinx-based documentation
├── tests/ # Example notebooks and test cases
└── README.md
- API Documentation: Available in
docs/directory - Tutorial Notebooks:
basic_compound.ipynb: Basic usage examplesgroup_elements.ipynb: Complex heterostructures
- Dr. Robert J. Green — Scientific supervision and mentorship
- QMax Group, University of Saskatchewan — Research environment
- MITACS — Internship support
- Martin Zwiebler — Author of the PythonReflectivity computational core
Developed by Nicolás Aguilera, undergraduate Physics student at Universidad del Valle (Colombia). This project was created as part of a research internship at the University of Saskatchewan (Canada).
This project is licensed under the BSD 3-Clause License - see the LICENSE file for details.