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Decide default feature ranges based on Materials Project characteristics #36

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sgbaird opened this issue May 28, 2022 · 2 comments
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@sgbaird
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sgbaird commented May 28, 2022

  • Min and max for abc lattice parameter lengths (abc_range)
  • Min and max for pairwise distances (distance_range)
  • Min and max for unit cell volume (volume)

i.e. take all Materials Project entries with less than or equal to 52 sites, and determine the minimum and maximum lattice parameter lengths across all a, b, and c values. Same for distances and volume.

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sgbaird commented May 28, 2022

Let's figure this one out prior to doing a full run of Palette with all of Materials Project. Test runs for Palette using small datasets are fine in the meantime.

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sgbaird commented May 31, 2022

Updated ranges:
image

        a_range: Tuple[float, float] = (2.0, 15.3),
        b_range: Tuple[float, float] = (2.0, 15.0),
        c_range: Tuple[float, float] = (2.0, 36.0),
        angles_range: Tuple[float, float] = (0.0, 180.0),
        volume_range: Tuple[float, float] = (0.0, 1500.0),
        space_group_range: Tuple[int, int] = (1, 230),
        distance_range: Tuple[float, float] = (0.0, 18.0),

See also https://github.com/sparks-baird/xtal2png/blob/main/notebooks/2_0_materials_project_ranges.ipynb

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