# Tool Definitions for MOF Tools MCP Server
# This file defines metadata for all available tools in the system
tools:
- name: Static Calculation
description: Perform static energy evaluation for MOF structures using pretrained DPA model without modifying atomic geometry. Computes total energy, forces, and virial directly from the DPA model in a non-iterative manner.
category: CALCULATION
function_name: static_calculation
tags:
- energy
- static
- force
- virial
version: "1.0.0"
- name: Structure Parser
description: Load and validate different structure formats (cif, xyz, POSCAR) into a standard ASE Atoms object using ASE io read method
category: UTILS
function_name: parse_structure
tags:
- parser
- structure
- read
version: "1.0.0"
- name: Geometry Optimization
description: Perform structure relaxation for MOFs using DPA machine-learning force fields with ASE-based optimizer backend and configurable convergence criteria
category: CALCULATION
function_name: optimize_geometry
tags:
- optimization
- geometry
- structure
- relaxation
version: "1.0.0"
- name: Bandgap Predictor
description: The bandgap predictor tool provides electronic bandgap prediction for MOFs using a DPA-based property model.
category: CALCULATION
function_name: predict_bandgap
tags:
- bandgap
- prediction
- property
- electronic
version: "1.0.0"
- name: Structure Fetcher
description: Retrieve MOF structural information from the QMOF database using the MOF ID. Returns ASE atom and metadata dictionary.
category: UTILS
function_name: fetch_structure
tags:
- search
- database
- qmof
- fetch
- structure
version: "1.0.0"
