📌Overview

Purpose: To provide an MCP-compatible server that facilitates atomistic simulations using advanced computational tools and machine learning interatomic potentials.

Overview: The Atomistic Toolkit MCP Server enables users to perform complex atomistic simulations, leveraging the capabilities of ASE (Atomic Simulation Environment) and pymatgen for efficient structure manipulation and optimization. Its integration with machine learning interatomic potentials enhances the accuracy and efficiency of simulations.

Key Features:

• ASE Tools: Offers functionalities for structure creation and manipulation, geometry optimization, and efficient file I/O operations, allowing users to easily read and write atomic structures.

• Machine Learning Interatomic Potentials (MLIPs): Integrates advanced machine learning techniques to predict interatomic forces, improving simulation fidelity and reducing computational costs.

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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)