This document describes the JSON data format and all attributes accessible via dot notation for MOF DB datasets. Each sample (e.g., samples["LUFCAS"]) contains top-level fields and a properties field, both of which are converted to SimpleNamespace objects (shown as Object in the type column) to support dot notation. The attributes are divided into two categories: top-level fields and properties fields.
The following table lists the top-level fields for each sample, accessible via dot notation (e.g., sample.lattice.abc).
| Attribute Path | Description | Type | Example | H2MOF-ML | hMOF-ML |
|---|---|---|---|---|---|
sample.lattice |
Lattice information | Object | <Object> | ✓ | ✓ |
sample.lattice.abc |
Lattice edge lengths | List[float] | [15.629, 15.991, 9.2343] | ✓ | ✓ |
sample.lattice.angles |
Lattice angles | List[float] | [90, 102.774, 90] | ✓ | ✓ |
sample.lattice.volume |
Lattice volume | float | 1234.56 | ✓ | ✓ |
sample.lattice.matrix |
Lattice matrix | List[List[float]] | [[15.629, 0, 0], [0, 15.991, 0], [-1.234, 0, 9.123]] | ✓ | ✓ |
sample.sites |
List of atomic sites | List[Object] | [<Object>, ...] | ✓ | ✓ |
sample.sites[i].label |
Atom label | str | "C1" | ✓ | ✓ |
sample.sites[i].species |
Atom species | str | "C" | ✓ | ✓ |
sample.sites[i].frac_coords |
Fractional coordinates | List[float] | [0.123, 0.456, 0.789] | ✓ | ✓ |
sample.sites[i].cartesian_coords |
Cartesian coordinates | List[float] | [1.234, 5.678, 9.012] | ✓ | ✓ |
sample.edge_index |
Edge indices | List[List[int]] | [[0, 1], [1, 0]] | ✓ | |
sample.edge_attr |
List of edge attributes | List[Object] | [<Object>, ...] | ✓ | |
sample.edge_attr[i].symmetry1 |
Symmetry operation for first atom | str | "1_555" | ✓ | |
sample.edge_attr[i].symmetry2 |
Symmetry operation for second atom | str | "1_555" | ✓ | |
sample.edge_attr[i].distance |
Edge distance | float | 1.54 | ✓ | |
sample.name |
Sample name | str | "LUFCAS" | ✓ | ✓ |
sample.properties |
Crystal properties | Object | <Object> | ✓ | ✓ |
The following table lists the attributes within the properties field for each sample, accessible via sample.properties.<attribute_name>.
| Attribute Path | Description | Type | Example | H2MOF-ML | hMOF-ML |
|---|---|---|---|---|---|
sample.properties.GSA |
Gravimetric surface area (m²/g) | float/None | 2500.0 | ✓ | ✓ |
sample.properties.VSA |
Volumetric surface area (m²/cm³) | float/None | 1500.0 | ✓ | ✓ |
sample.properties.VF |
Void fraction | float/None | 0.85 | ✓ | ✓ |
sample.properties.LCD |
Largest cavity diameter (Å) | float/None | 10.5 | ✓ | ✓ |
sample.properties.PLD |
Pore limiting diameter (Å) | float/None | 4.8 | ✓ | ✓ |
sample.properties.crystal_density |
Crystal density (g/cm³) | float/None | 1.85 | ✓ | |
sample.properties.chemical_formula_moiety |
Chemical formula | str | "C24 H24 Cu2" | ✓ | |
sample.properties.space_group_name |
Space group name | str/None | "P2_1/c" | ✓ | |
sample.properties.space_group_number |
Space group number | float/None | 14 | ✓ | |
sample.properties.formula_units_z |
Number of formula units | float/None | 4 | ✓ | |
sample.properties.symmetry_cell_setting |
Crystal system | str/None | "monoclinic" | ✓ | |
sample.properties.exptl_crystal_colour |
Crystal color | str/None | "blue" | ✓ | |
sample.properties.exptl_crystal_description |
Crystal description | str/None | "block" | ✓ | |
sample.properties.diffrn_ambient_temperature |
Measurement temperature (K) | float/None | 293.0 | ✓ | |
sample.properties.refine_ls_R_factor_gt |
R-factor | float/None | 0.045 | ✓ | |
sample.properties.UG_at_PS |
UG value from PS data | float/None | 0.75 | ✓ | |
sample.properties.UV_at_PS |
UV value from PS data | float/None | 0.82 | ✓ | |
sample.properties.UG_at_TPS |
UG value from TPS data | float/None | 0.78 | ✓ | |
sample.properties.UV_at_TPS |
UV value from TPS data | float/None | 0.85 | ✓ | |
sample.properties.metal_composition |
Metal composition details | Object | <Object> | ✓ | ✓ |
sample.properties.metal_composition.total_metal_atoms |
Total number of metal atoms | float | 2 | ✓ | ✓ |
sample.properties.metal_composition.total_metal_mass_fraction |
Mass fraction of metal atoms | float | 0.35 | ✓ | ✓ |
sample.properties.metal_composition.total_metal_molar_fraction |
Molar fraction of metal atoms | float | 0.1 | ✓ | ✓ |