search_materials
ActiveTool of Oqmd
declared in 0.1.0
Search the Open Quantum Materials Database for DFT-computed inorganic materials by composition and/or constituent elements, with optional band-gap and thermodynamic-stability filters. Returns formation energy (eV/atom), energy above the convex hull (stability), band gap, space group, and prototype. Keyless. Provide at least `composition` or `element_set`.
Parameters schema
{
"type": "object",
"properties": {
"limit": {
"type": "number",
"description": "Max results, default 10, max 25."
},
"composition": {
"type": "string",
"description": "Exact composition, e.g. \"Fe2O3\", \"LiCoO2\". Matched as an exact stoichiometry."
},
"element_set": {
"type": "string",
"description": "Constituent elements the material must contain. Use OQMD set syntax: \"(Al-O)\" = contains Al or O; \"(Fe-O),Ni\" = (Fe or O) and Ni. A plain comma list like \"Fe,O\" is also accepted."
},
"band_gap_min": {
"type": "number",
"description": "Minimum band gap in eV (exclusive). e.g. 0.5 to find semiconductors/insulators."
},
"max_stability": {
"type": "number",
"description": "Maximum energy above the convex hull in eV/atom (exclusive). 0 = exactly on the hull (thermodynamically stable / ground state). e.g. 0.05 keeps near-stable phases."
}
}
}No endpoints wrapped at confidence ≥ 0.50.
Parent server
Oqmd
https://github.com/pipeworx-io/mcp-oqmd
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