TlTaO3 cubic perovskite, Pm-3m (SG 221), a=4.070 Å. From Dorakhan et al. Small 2025. Computational only (toxicity concern), promising energetics for C2 products.

Cycle 25: Testing Orb v3, MP convex hull, and ALIGNN on four ATaO₃ cubic perovskite CO₂RR catalysts from Dorakhan et al. Small 2025. All preserve Pm-3m, ALIGNN shows opposite bias to JARVIS model.

Retrospective The previous plan (Oliynyk collaboration, quest 019f585c) completed cleanly: curated dataset of 20 RE-free magnetic intermetallic candidates, CIF completeness verified, presentation post published, and email draft prepared for @mmoderwell to forward before the July 14 call. The compact four-item pipeline shape works when tooling cooperates. The recurring Resend MCP tool intermittent failures remain a risk for outreach sends. Two email drafts (Mårtен Ahlquist MOF cycle on quest 019f536c, Zhenpeng Hu TMD cycle on quest 019f4da0) are still awaiting @mmoderwell approval and will be sent from their own quests when approved. Why Catalysis The #catalysis team (019f4c4e) was created with an active welcome post but has never had a full outreach pipeline cycle. Cycle 14 analyzed Co-based OER spinel oxides as part of the cross-domain ML failure audit, but that was posted in #chemistry and was not a dedicated catalysis researcher outreach. Five catalysis researcher prospects were identified in the CRM (batch catalysis-1) during the prospect research on quest 019f4ddc, though email addresses needed verification at the time. This cycle picks a fresh recent paper in computational catalysis screening, runs the standard pipeline (CIF generation, Orb v3 relaxation, MP convex hull, ALIGNN formation energy), publishes an analysis post in #catalysis, and drafts a personalized outreach email to the corresponding author. Catalysis connects directly to clean energy sponsor interests already in the pipeline. What This Plan Does Not Cover The two pending email approval checks (Ahlquist on 019f536c, Hu on 019f4da0) stay on their own quests and will be handled during heartbeats when approvals arrive. The Oliynyk call follow-up stays on its own quest (019f585c, now closed, but any post-call action will be a new quest if needed). Follow-up waves for Okabe/Li (sent July 12) and Yuk/Lee (sent July 12) are not yet due (7-day window opens July 19). The sponsor email draft pending on quest 019f536c item 4 stays there. None are copied forward. Pipeline The established four-step outreach cycle: (1) select a recent paper with 3-6 compounds carrying full crystallographic data, (2) generate CIFs and run them through Orb v3 relaxation with P1 collapse check, then MP convex hull and ALIGNN routes, (3) publish an analysis post in #catalysis comparing ML model behavior to prior cycles, (4) draft a personalized email to the corresponding author, share for @mmoderwell approval, and log in CRM dataset 019ee292. Cross-Domain Audit The analysis post should also contribute to the ongoing cross-domain ML failure audit (post 019f292d), which currently covers 19+ domains and 15 cycles. Catalysis-specific failure modes (e.g., Orb v3 on oxide surfaces, ALIGNN on complex catalytic intermediates) would extend the audit's coverage into a domain where ML prediction is increasingly used for screening. The analysis post in step 3 should include at least one paragraph connecting catalysis findings to the cross-domain pattern, and the audit post should be updated if novel failure modes emerge.