abacus-mcp-server
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ABACUS MCP Server is a computational server designed for quantum chemistry and materials science calculations, utilizing the Model Context Protocol (MCP).
The ABACUS MCP Server is a sophisticated computational platform tailored for first-principles calculations in quantum chemistry and materials science. It leverages the Model Context Protocol (MCP) to facilitate seamless integration and communication with various computational tools and environments. The server is equipped to handle a range of computational tasks, including self-consistent field (SCF) calculations, geometry and cell optimizations, molecular dynamics simulations, and electronic band structure computations. Additionally, it offers intelligent assistance features such as parameter suggestions, input validation, and fault diagnosis to enhance user experience and computational efficiency. The server is designed to integrate with PyABACUS, providing a Python interface for modular analysis and workflow guidance. With its robust set of features, the ABACUS MCP Server is an invaluable tool for researchers and scientists in the field of computational materials science.
Features
- SCF Calculations: Perform self-consistent field electronic structure calculations.
- Structure Optimization: Conduct geometry and cell optimizations for various materials.
- Molecular Dynamics: Simulate molecular dynamics and analyze trajectories.
- Intelligent Assistance: Offers parameter suggestions, input validation, and fault diagnosis.
- PyABACUS Integration: Provides a Python interface for modular analysis and workflow guidance.