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sk Skill · PKU-YuanGroup

catalyst_sar_screening

HARD-LOCKED Catalyst-Design-Agent FAIRChem UMA (uma-s-1p1, oc20) SAC SAR screening for dissolution potential / adsorption / overpotential. Always call run_pipeline with the user's metals/metrics into a fresh workdir and present ONLY that run's result["deliverables"]. FORBIDDEN to return committed demo shells (metal_center_dissolution_*) as user results. FORBIDDEN tabular/heuristic/other MLIPs. If HF_TOKEN or hub…

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PKU-YuanGroup/OpenAI4S
Category
chemistry
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Python