Run agent teams on materials-science discovery

Opus 5.5 agents ran DFT simulations (PBE+U, HSE06) and found two room-temperature magnetic semiconductor candidates.

by Vals AI5 Oct 2026

Prompt for your agent

Goal: Use agents to search for materials with target properties.
Setup: agents used in source: Claude; tools/MCPs stated: DFT (PBE+U, HSE06).
Steps:
1. Define the target property window (e.g. band gap, spin splitting, magnetic ordering temperature).
2. Have agents propose candidate compounds and run density functional theory: a fast pass (PBE+U) then a more accurate one (HSE06).
3. Calibrate predictions against a known material and report candidates with caveats.
Rules: ask me before anything irreversible (sending, posting, paying, deleting); don’t invent data, results or tools I haven’t given you; tell me what you couldn’t verify.
Based on: Vals AI — https://www.vals.ai/blogs/room-temperature-magnetic-semiconductors (summarised from source; the source has no explicit step list)

Steps are our summary of the source (it has no explicit step list). Includes a “Based on” credit line.

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Agents, models and tools only what the source states

Agents
Claude
Models
Opus 5.5
Tools
  • DFT (PBE+U, HSE06)

Sources & credit