mcp-atomictoolkit
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Atomistic Toolkit MCP Server is an MCP-compatible server providing atomistic simulation capabilities through ASE, pymatgen, and machine learning interatomic potentials (MLIPs).
The Atomistic Toolkit MCP Server is designed to facilitate atomistic simulations by leveraging the capabilities of the Atomic Simulation Environment (ASE), pymatgen, and machine learning interatomic potentials (MLIPs). This server is particularly useful for researchers and developers working in the field of materials science, as it provides a robust platform for creating, manipulating, and optimizing atomic structures. The server is still under active development, which means that while it offers a range of powerful features, some functionalities may not yet be fully operational. Users can perform tasks such as structure creation, geometry optimization, and file I/O operations, making it a versatile tool for computational simulations.
Features
- Structure Creation and Manipulation: Allows users to create and modify atomic structures using ASE tools.
- Geometry Optimization: Provides capabilities for optimizing the geometry of atomic structures.
- File I/O Operations: Supports reading and writing of atomic structures to and from various file formats.
