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β€Ždocs/architecture/ROADMAP.mdβ€Ž

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---
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# 1. Sample Model
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# 1. Structure Model
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## 1.1 Crystal Structure Parameters
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## 1.1 Crystal Structure
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### Space Group
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| Occupancy | βœ… | βœ… |
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| Symmetry _wyckoff_letter_ | βœ… | βœ… |
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### Atomic Displacement Parameters (ADP)
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### Atomic Displacement (ADP)
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| Feature | LIB | APP |
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| ----------------------------------------------- | --- | --- |
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| Isotropic Biso | βœ… | πŸ—“ |
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| Isotropic Uiso | 🚧 | βœ… |
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| Anisotropic Bani _B11, B22, B33, B12, B13, B23_ | 🚧 | πŸ—“ |
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| Anisotropic Uani _U11, U22, U33, U12, U13, U23_ | 🚧 | πŸ—“ |
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| Feature | LIB | APP |
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| --------------------------------------------------- | --- | --- |
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| Isotropic _Biso_ | βœ… | πŸ—“ |
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| Isotropic _Uiso_ | 🚧 | βœ… |
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| Anisotropic _Bani_ (_B11, B22, B33, B12, B13, B23_) | 🚧 | πŸ—“ |
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| Anisotropic _Uani_ (_U11, U22, U33, U12, U13, U23_) | 🚧 | πŸ—“ |
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---
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## 1.2 Magnetic Structure Parameters
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## 1.2 Magnetic Structure - EPIC
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| Feature | LIB | APP |
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| ------------------------------------------------------- | --- | --- |
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| EPIC (Magnetic space groups, unpolarized and polarized) | πŸ—“ | πŸ—“ |
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| Feature | LIB | APP |
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| ----------------------------------------------------- | --- | --- |
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| Magnetic Space Groups | πŸ—“ | πŸ—“ |
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| Irreducible representations | πŸ—“ | πŸ—“ |
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| Magnetic propagation vector (_kx, ky, kz_) | πŸ—“ | πŸ—“ |
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| Magnetic moments (_mx, my, mz_) | πŸ—“ | πŸ—“ |
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| Local Susceptibility (_πœ’11, πœ’22, πœ’33, πœ’12, πœ’13, πœ’23_) | πŸ—“ | πŸ—“ |
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---
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# 2. Experiment Model
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## 2.1 Powder Diffraction
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### Fitting Methods
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| Feature | LIB | APP |
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| ------------------------------------- | --- | --- |
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| Rietveld refinement (full pattern) | βœ… | βœ… |
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| Le Bail refinement (profile matching) | πŸ—“ | πŸ—“ |
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| Techniques | LIB | APP |
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| ---------------------------------------------------- | ----- | ----- |
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| 2.1. Powder Diffraction | βœ…/πŸ—“ | βœ…/πŸ—“ |
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| 2.1.1. Common features | βœ…/πŸ—“ | βœ…/πŸ—“ |
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| 2.1.2. Standard Bragg diffraction (CWL) | βœ…/πŸ—“ | βœ…/πŸ—“ |
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| 2.1.2. Standard Bragg diffraction (TOF) | βœ…/πŸ—“ | βœ…/πŸ—“ |
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| 2.1.3. Total Scattering (Pair-Distribution Function) | βœ…/πŸ—“ | πŸ—“ |
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| 2.2. Single-Crystal Diffraction (CWL) | βœ…/πŸ—“ | βœ…/πŸ—“ |
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| 2.2. Single-Crystal Diffraction (TOF) | βœ…/πŸ—“ | βœ…/πŸ—“ |
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| 2.3. Polarized Powder Diffraction | πŸ—“ | πŸ—“ |
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| 2.3.1. Flipping-rathio method (TOF) | πŸ—“ | πŸ—“ |
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| 2.3.1. Flipping-rathio method (CWL) | πŸ—“ | πŸ—“ |
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| 2.4. Polarized Single-Crystal Diffraction | πŸ—“ | πŸ—“ |
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| 2.4.1. Flipping-rathio method (CWL) | πŸ—“ | πŸ—“ |
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| 2.4.2. Flipping-rathio method (TOF) | πŸ—“ | πŸ—“ |
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| 2.4.3. Spherical neutron polarimetry | πŸ—“ | πŸ—“ |
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## 2.1. Powder Diffraction
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## 2.1.1 Common features
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### Linked Phases
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| ----------------------------------------- | --- | --- |
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| Multiple regions<br>_start/end positions_ | βœ… | πŸ—“ |
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---
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## 2.1.1 Standard Bragg diffraction
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### Fitting Methods
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| Feature | LIB | APP |
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| ------------------------------------- | --- | --- |
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| Rietveld refinement (full pattern) | βœ… | βœ… |
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| Le Bail refinement (profile matching) | πŸ—“ | πŸ—“ |
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### Background
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### Peak Profile β€” Time-of-Flight
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CrysPy peak_shape options:
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- "Gauss": Jorgensen (back-to-back exponentials βŠ— Gaussian)
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- "pseudo-Voigt": Jorgensen-Von Dreele (back-to-back exponentials βŠ—
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pseudo-Voigt)
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- "type0m": Double back-to-back exponentials βŠ— pseudo-Voigt (Z-Rietveld
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type 0m)
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| Feature | LIB | APP |
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| ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | --- | --- |
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| Jorgensen (back-to-back exponentials βŠ— Gaussian)<br>_Gaussian broadening Οƒβ‚€, σ₁, Οƒβ‚‚<br>Back-to-back exponential rise Ξ±β‚€, α₁. Back-to-back exponential decay Ξ²β‚€, β₁_<br>(CrysPy) | βœ… | βœ… |
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| Jorgensen-Von Dreele (back-to-back exponentials βŠ— pseudo-Voigt)<br>_Gaussian broadening Οƒβ‚€, σ₁, Οƒβ‚‚. Lorentzian broadening Ξ³β‚€, γ₁, Ξ³β‚‚<br>Back-to-back exponential rise Ξ±β‚€, α₁. Back-to-back exponential decay Ξ²β‚€, β₁_<br>(CrysPy) | βœ… | βœ… |
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| Double back-to-back exponentials βŠ— pseudo-Voigt [Z-Rietveld type0m]<br>_Gaussian broadening Οƒβ‚€, σ₁, Οƒβ‚‚. Lorentzian broadening Ξ³β‚€, γ₁, Ξ³β‚‚<br>Rise α₁, Ξ±β‚‚. Fast decay Ξ²β‚€β‚€, β₀₁. Slow decay β₁₀. Switching r₀₁, rβ‚€β‚‚, r₀₃_<br>(CrysPy) | βœ… | πŸ—“ |
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| Ikeda-Carpenter βŠ— pseudo-Voigt<br>_Moderator pulse Ξ±β‚€, α₁, Ξ²β‚€, ΞΊ<br>Gaussian broadening σ². Lorentzian broadening Ξ³_<br>(CrysFML) | πŸ—“ | πŸ—“ |
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| Feature | LIB | APP |
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| ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | --- | --- |
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| Jorgensen (back-to-back exponentials βŠ— Gaussian)<br>_Gaussian broadening Οƒβ‚€, σ₁, Οƒβ‚‚<br>Back-to-back exponential rise Ξ±β‚€, α₁. Back-to-back exponential decay Ξ²β‚€, β₁_<br>(CrysPy "Gauss") | βœ… | βœ… |
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| Jorgensen-Von Dreele (back-to-back exponentials βŠ— pseudo-Voigt)<br>_Gaussian broadening Οƒβ‚€, σ₁, Οƒβ‚‚. Lorentzian broadening Ξ³β‚€, γ₁, Ξ³β‚‚<br>Back-to-back exponential rise Ξ±β‚€, α₁. Back-to-back exponential decay Ξ²β‚€, β₁_<br>(CrysPy "pseudo-Voigt") | βœ… | βœ… |
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| Double back-to-back exponentials βŠ— pseudo-Voigt [Z-Rietveld type0m]<br>_Gaussian broadening Οƒβ‚€, σ₁, Οƒβ‚‚. Lorentzian broadening Ξ³β‚€, γ₁, Ξ³β‚‚<br>Rise α₁, Ξ±β‚‚. Fast decay Ξ²β‚€β‚€, β₀₁. Slow decay β₁₀. Switching r₀₁, rβ‚€β‚‚, r₀₃_<br>(CrysPy "type0m") | βœ… | πŸ—“ |
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| Ikeda-Carpenter βŠ— pseudo-Voigt<br>_Moderator pulse Ξ±β‚€, α₁, Ξ²β‚€, ΞΊ<br>Gaussian broadening σ². Lorentzian broadening Ξ³_<br>(CrysFML) | πŸ—“ | πŸ—“ |
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| TOF profile | TOF source | Performance |
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| ------------------------------------------------------------------- | ----------------------------------------------------------------- | ----------- |
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## 2.1.2 Total Scattering (Pair Distribution Function)
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## 2.1.3 Total Scattering (Pair Distribution Function)
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### Peak Profile
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| Feature | LIB | APP |
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| ------------------------------------------------------------------------------------------------------ | --- | --- |
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| GaussianDampedSinc type<br>_cutoff q. broadening q. sharpening δ₁, Ξ΄β‚‚<br>damping q, particle diameter_ | βœ… | πŸ—“ |
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| Feature | LIB | APP |
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| ------------------------------------------------------------------------------------------------------------------------ | --- | --- |
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| Gaussian-damped sinc termination function<br>_cutoff q. broadening q. sharpening δ₁, Ξ΄β‚‚<br>damping q, particle diameter_ | βœ… | πŸ—“ |
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| ------------------------------------ | --- | --- |
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| Individual wavelength per reflection | βœ… | πŸ—“ |
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## 2.3. Polarized Neutron Diffraction
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## 2.3. Polarized Neutron Powder Diffraction - EPIC
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| Feature | LIB | APP |
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| ---------------------------------------------- | --- | --- |
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| EPIC (powders and single crystals, FR and SNP) | πŸ—“ | πŸ—“ |
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| Feature | LIB | APP |
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| ---------------------------- | --- | --- |
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| Flipping-rathio method (TOF) | πŸ—“ | πŸ—“ |
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| Flipping-rathio method (CWL) | πŸ—“ | πŸ—“ |
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## 2.3. Polarized Neutron Single Crystal Diffraction - EPIC
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| Feature | LIB | APP |
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| ----------------------------- | --- | --- |
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| Flipping-rathio method (TOF) | πŸ—“ | πŸ—“ |
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| Flipping-rathio method (CWL) | πŸ—“ | πŸ—“ |
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| Spherical neutron polarimetry | πŸ—“ | πŸ—“ |
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# 4. Analysis (Fitting)
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### Refinement Algorithms
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### Refinement Algorithms (numerical derivatives)
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| Feature | LIB | APP |
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| --------------------------------------------------------------- | --- | --- |
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| Levenberg–Marquardt (numerical derivatives)<br>LMFIT minimizer | βœ… | βœ… |
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| Levenberg–Marquardt (analytical derivatives)<br>LMFIT minimizer | πŸ—“ | πŸ—“ |
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| Derivative-free minimization<br>DFO-LS minimizer | βœ… | βœ… |
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| Bayesian analysis<br>BUMPS minimizer | πŸ—“ | πŸ—“ |
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| Feature | LIB | APP |
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| ---------------------------------------------------- | --- | --- |
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| Levenberg–Marquardt<br>LMFIT minimizer | βœ… | βœ… |
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| Levenberg–Marquardt<br>LMFIT minimizer (scipy-based) | βœ… | βœ… |
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| Levenberg–Marquardt<br>BUMPS minimizer | 🚧 | πŸ—“ |
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| Derivative-free minimization<br>DFO-LS minimizer | βœ… | βœ… |
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| Bayesian analysis<br>BUMPS minimizer | πŸ—“ | πŸ—“ |
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### Fit Strategies
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| Single fit of one experimental data block to one/multiple structural data block | βœ… | βœ… |
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| Sequential fit of experimental data blocks | βœ… | πŸ—“ |
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| Joint fit of experimental data blocks within the same calculation engine | βœ… | πŸ—“ |
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| Joint fit of experimental data blocks using different calculation engines<br>(e.g. CrysPy + Pdffit2) | βœ… | πŸ—“ |
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| Feature | LIB | APP | CLI |
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| List available tutorial notebooks | β€” | β€” | βœ… |
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| Download tutorial notebooks | β€” | β€” | βœ… |
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| List available tutorial notebooks | βœ… | β€” | βœ… |
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| Download tutorial notebooks | βœ… | β€” | βœ… |
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# 10. Future Topics
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Here, we list features that are not sorted into the above categories,
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# 10. Unsorted features
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- Restrains (soft constraints, e.g. bond lengths, angles)
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- Refinement using analytical derivatives
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- Global optimization algorithms (e.g. simulated annealing)
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- Incommensurate structures
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- 2D Rietveld refinement

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