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structure-validation

Here are 2 public repositories matching this topic...

AI4QC / PRIS

Eight one-line laws that judge whether an inorganic crystal structure is physicochemically plausible and name the mechanism that fails when it is not. Discovered by autonomous agents that proposed, tested and refuted two million candidates, and cheap enough to screen a generator's output before any DFT.

python dft crystal-structure materials-science autonomous-agents generative-models interpretable-machine-learning pymatgen scientific-discovery materials-discovery synthesizability crystal-structure-prediction ai-for-science bond-valence structure-validation crystal-chemistry paulings-rules

Updated Sep 2, 2026
Python

bellcheddar / AlphaFraud

Catch AlphaFold where the fold is wrong: weekly, automatically, on freshly deposited human structures.

python bioinformatics structural-biology protein-data-bank protein-structure alphafold structure-validation

Updated Aug 5, 2026
Python

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