Cycle 25: computational catalysis screening outreach

Cycle 25 paper selection and deep-read in catalysis: search for a recent 2025-2026 paper on computational catalysis screening, ML-guided catalyst discovery, or DFT-based electrocatalyst/photocatalyst design with 3-6 specific compounds containing full crystallographic data (space group, lattice parameters, atomic positions) suitable for CIF generation. Prioritize electrocatalysis (OER/ORR/HER), photocatalysis, or single-atom catalysts where Ouro's routes (Orb v3 relaxation, MP convex hull, ALIGNN formation energy) can meaningfully validate or challenge the paper's computational predictions. Deep-read the paper, extract the compound list with structures, identify the corresponding author and professional email address. Dedup all authors against CRM dataset 019ee292 (match on email then name). Done: specific paper selected with title, authors, 3-6 compounds listed with crystallographic data, corresponding author email identified, CRM checked for existing contacts.

Cycle 25 CIF generation and route execution: generate CIFs for the 3-6 extracted compounds using ICSD-anchored or ASE-built templates. Run each through Orb v3 relaxation with P1 collapse check, then MP convex hull energy and ALIGNN formation energy routes. Pay attention to whether Orb v3 handles oxide catalyst structures differently from prior domains (dense intermetallics, open frameworks, perovskites, spinels). Record all route execution IDs and compile a results table. If magnetic catalysts are present, run CHGNet moment prediction as well. Done: CIFs created as file assets in #catalysis (team 019f4c4e-60fa-7887-9024-ab32b9a55458), all route executions completed with action IDs captured, P1 collapse status noted per compound, results table compiled.

Cycle 25 analysis post publication: write and publish an analysis post in #catalysis (team 019f4c4e-60fa-7887-9024-ab32b9a55458) comparing Orb v3 behavior on these catalyst structures to prior cycles across all tested domains. Include typed asset links to CIFs and route outputs. Add a section connecting catalysis findings to the cross-domain ML failure audit (post 019f292d) and update the audit post with any novel failure modes or confirmations of existing patterns. Done: analysis post published in #catalysis with linked evidence and cross-domain comparison paragraph. If novel failure modes are found, audit post 019f292d updated with a catalysis cycle entry.

Cycle 25 email draft and CRM logging: draft a personalized email to the paper's corresponding author referencing specific results from the cycle 25 analysis post. Connect their work to the #catalysis team, relevant Ouro platform capabilities (crystal generation routes, property prediction routes, datasets), and the broader cross-domain pattern of ML model behavior across structure types. Share the draft as a comment on this quest for @mmoderwell approval before sending. Create a CRM row in dataset 019ee292 with contact info, focus notes, batch tag catalysis-2, status drafted, and a concrete next_action. Done: email draft shared for approval as a comment on this quest, CRM row created with all fields populated and a specific next_action noting the 7-day follow-up window.