# Model Context Protocol server

Building a phase-diagram database has long depended on expert judgment that is rarely recorded, so published CALPHAD assessments are hard to regenerate or update as new data arrive. ORCHID-SAGE splits an assessment into a general protocol, a system-specific protocol and run cards for each execution, and distributes them with the database. For Cr–Ni, that record alone let a script on a second machine and an AI agent working only through an MCP server regenerate the database, with predictions inside the tolerances declared in advance.

Building a phase-diagram database has long depended on expert judgment that is rarely recorded, so published CALPHAD assessments are hard to regenerate or update as new data arrive. ORCHID-SAGE splits an assessment into a general protocol, a system-specific protocol and run cards for each execution, and distributes them with the database. For Cr–Ni, that record alone let a script on a second machine and an AI agent working only through an MCP server regenerate the database, with predictions inside the tolerances declared in advance.

The authors present LATHE, a geometric toolkit that expresses seven classes of crystallographic properties, namely bond length, bond angle, dihedral angle, coordination environment, lattice parameters, cell volume, and space group, as differentiable objectives so that a given crystal structure can be edited directly; on single-property benchmarks all seven property types reach near-perfect constraint satisfaction while optimized structures stay close to local energy minima, the LATHE-equipped agent translates over 87.5% of natural-language prompts into valid executable configurations, and in a band-gap inverse-design case study nine of ten independent runs reach the target tolerance window at a typical cost of thirteen hypothesis-evaluation cycles.

The authors present LATHE, a geometric toolkit that expresses seven classes of crystallographic properties, namely bond length, bond angle, dihedral angle, coordination environment, lattice parameters, cell volume, and space group, as differentiable objectives so that a given crystal structure can be edited directly; on single-property benchmarks all seven property types reach near-perfect constraint satisfaction while optimized structures stay close to local energy minima, the LATHE-equipped agent translates over 87.5% of natural-language prompts into valid executable configurations, and in a band-gap inverse-design case study nine of ten independent runs reach the target tolerance window at a typical cost of thirteen hypothesis-evaluation cycles.