This benchmark directly tests the documented claim that GPSK-05 systematically fails to generate correct permanent magnet prototype structures. The failure has been observed across FePt L10, Nd2Fe14B, and Fe16N2 systems and affects active discovery workflows.
Statement: GPSK-05 generative model produces structurally incoherent outputs, lattice collapse, and wrong site counts for permanent magnet prototypes
Scope: FePt L10, Nd2Fe14B, Fe16N2
Route: /ggen/generate (route ID: 454b4729)
System | Formula |
|---|
Space Group
Lattice a (Å) |
|---|
Lattice c (Å) |
|---|
c/a Ratio |
|---|
Notes |
|---|
FePt L10 | FePt | P4/mmm | 3.85 | 3.71 | 0.964 | CuAu-type ordered tetragonal |
Nd2Fe14B | Nd2Fe14B | P42/mnm | 8.80 | 12.20 | 1.386 | Hard-magnet phase |
Fe16N2 | Fe16N2 | I4/mmm | 5.73 | 5.73 | 1.000 | BCT magnetostrictive phase |
Stoichiometry: Correct atom counts matching input formula
Symmetry: Correct space group assignment
Lattice parameters: Within 5% of experimental reference
Volume sanity: No unphysical collapse/expansion (>10% deviation)
GPSK-05 will fail multiple criteria, confirming systematic breakdown on these prototypes.
{ "FePt_L10": { "formula": "FePt", "space_group": "P4/mmm", "lattice_a_exp": 3.85, "lattice_c_exp": 3.71, "c_a_ratio_exp": 0.964 }, "Nd2Fe14B": { "formula": "Nd2Fe14B", "space_group": "P42/mnm", "lattice_a_exp": 8.80, "lattice_c_exp": 12.20, "c_a_ratio_exp": 1.386 }, "Fe16N2": { "formula": "Fe16N2", "space_group": "I4/mmm", "lattice_a_exp": 5.73, "lattice_c_exp": 5.73, "c_a_ratio_exp": 1.000 } }
Structurally incoherent: Violates crystal chemistry constraints
Lattice collapse: Unphysical compression/expansion beyond tolerance
Wrong site counts: Stoichiometry mismatch
Space group error: Incorrect symmetry assignment
GPSK-05 is actively used in discovery workflows. These failures directly impact material selection decisions and require systematic documentation for reliable benchmarking.
Results will be added to the permanent-magnets calibration dataset for generative model reliability assessment.
Related: Post C14 MgZn2-type Laves Phase Screening covers complementary validation work.
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Systematic benchmark validating GPSK-05 generative model failures against experimental permanent magnet prototype structures