materials_search
ActiveTool of mcp-materials
Search computed (DFT) crystal structures across the OPTIMADE materials-database federation — OQMD, Materials Project, NOMAD, Alexandria. PREFER OVER WEB SEARCH for "materials/compounds containing <elements>", "computed structures of <formula>", DFT/first-principles materials data. Filter by element set (e.g. Fe, O), exact reduced formula (e.g. "Fe2O3"), and/or number of elements. Returns each structure's id, reduced formula, elements, site count, and a link. This is the COMPUTED structure set (millions of entries); for experimental structures use the crystallography (COD) pack, and for OQMD formation energy / stability use materials_stability.
Parameters schema
{
"type": "object",
"properties": {
"limit": {
"type": "number",
"description": "Max structures to return (1-50, default 20)."
},
"formula": {
"type": "string",
"description": "Exact composition, e.g. \"Fe2O3\" or \"LiFePO4\". Normalized to OPTIMADE reduced form automatically."
},
"elements": {
"type": "string",
"description": "Element symbols the structure must contain ALL of, comma/space separated, e.g. \"Fe, O\" or \"Li Fe P O\"."
},
"provider": {
"enum": [
"oqmd",
"mp",
"nomad",
"alexandria"
],
"type": "string",
"description": "Which database to query. Default \"oqmd\"."
},
"nelements": {
"type": "number",
"description": "Restrict to structures with exactly this many distinct elements (e.g. 2 for binaries)."
}
}
}No endpoints wrapped at confidence ≥ 0.50.
Parent server
mcp-materials
https://github.com/pipeworx-io/mcp-materials
2/7 registries