fix: Use JARVIS DFT to load valid AFLOW data#78
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sid-betalol merged 3 commits intomainfrom Nov 6, 2025
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- Exclude noble gas compounds (He, Ne, Ar, Kr, Rn) - Exclude pure hydrogen structures (high-pressure phases) - These filters align AFLOW with MP/OQMD/Alexandria baselines - ICSD catalog query maintained, but exotic compositions filtered Rationale: AFLOW ICSD catalog includes experimental high-pressure and exotic structures (98.4% contained He) that are not present in other baseline databases, causing low validity rates (2.7% vs 94% for other databases).
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load AFLOW data using JARVIS DFT