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README.md
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@@ -13,3 +13,8 @@ Diffraction data in the RRUFF database is recorded in two separate files:
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We match these files by their code in the file names and search for the **X-RAY WAVELENGTH** to convert the reciprocal pattern to a real-space pattern that aligns with our data format in SimXRD.
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Since the **X-RAY WAVELENGTH** is essential for acquiring XRD in real space, if the **X-RAY WAVELENGTH** is missing, we substitute it with a value of 1.54 Å (angstroms).
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We match these files by their code in the file names and search for the **X-RAY WAVELENGTH** to convert the reciprocal pattern to a real-space pattern that aligns with our data format in SimXRD.
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Since the **X-RAY WAVELENGTH** is essential for acquiring XRD in real space, if the **X-RAY WAVELENGTH** is missing, we substitute it with a value of 1.54 Å (angstroms).
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The potential reasons for the observed drop in classification accuracy are as follows:
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+ File parsing may introduce minor errors.
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+ Variations in diffraction ranges (diffraction angles 2θ/lattice plane distances) may not align perfectly with the settings in SimXRD, potentially introducing additional alignment challenges.
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+ Some complex hydrated compounds in RRUFF have low purity and may not be suitable for testing.
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