Atomistic Toolkit MCP Server
by XirtamEsrevni
An MCP-compatible server providing atomistic simulation capabilities. It leverages ASE, pymatgen, and machine learning interatomic potentials (MLIPs) for simulations.
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Atomistic Toolkit MCP Server
[!NOTE] This project is under active development. Not everything is working yet.
An MCP-compatible server providing atomistic simulation capabilities through ASE, pymatgen, and machine learning interatomic potentials (MLIPs).
Features
ASE Tools
- Structure creation and manipulation
- Geometry optimization
- File I/O operations (read/write structures)