An MCP-compatible server providing atomistic simulation capabilities through ASE, pymatgen, etc.
Overview
What is Atomistic Toolkit MCP Server?
The Atomistic Toolkit MCP Server is an MCP-compatible server that provides atomistic simulation capabilities using tools like ASE and pymatgen, along with machine learning interatomic potentials (MLIPs).
How to use Atomistic Toolkit MCP Server?
To use the server, you can set it up by following the instructions in the GitHub repository. Users can perform atomistic simulations by utilizing the provided tools for structure creation, manipulation, and optimization.
Key features of Atomistic Toolkit MCP Server?
- Compatibility with MCP for atomistic simulations
- Integration with ASE for structure manipulation and optimization
- Support for machine learning interatomic potentials (MLIPs)
- File I/O operations for reading and writing structures
Use cases of Atomistic Toolkit MCP Server?
- Conducting atomistic simulations for material science research.
- Optimizing molecular geometries for various compounds.
- Utilizing machine learning for predicting interatomic interactions.
FAQ from Atomistic Toolkit MCP Server?
- Is the Atomistic Toolkit MCP Server fully functional?
No, the project is under active development, and not all features are fully operational yet.
- What programming language is used for the server?
The server is developed in Python.
- Is there a license for the project?
Yes, the project is licensed under the MIT license.