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README.md
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@@ -36,10 +36,14 @@ Minimal JAX/Flax transformer for catalyst structure generation with single-param
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| Parseable | 96/100 |
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| Element Match | 96/100 |
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| Generation Validity |
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| Uniqueness | 83/83 (100.0%) |
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| Novelty | 83/83 (100.0%) |
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## Usage
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```python
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| Parseable | 96/100 |
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| Element Match | 96/100 |
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| Generation Validity† | 96/100 (96.0%) |
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| Strict Validity‡ | 83/100 (83.0%) |
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| Uniqueness | 83/83 (100.0%) |
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| Novelty | 83/83 (100.0%) |
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† CatGPT criteria: parseable + volume > 1ų + cell params > 0.5.
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‡ Ours: + min interatomic distance ≥ 0.5Å.
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## Usage
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```python
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