Simulation workflows

The mattergraph-sim package defines SimulationJob and AseJobSpec. The reference implementation uses ASE with the EMT calculator for local relaxation and returns structured result metadata including convergence, energy, forces, and the relaxed structure. Unsupported species fail as structured jobs instead of uncaught exceptions. LAMMPS and Quantum ESPRESSO entry points are stubs that document how to wire binaries and inputs in a site-specific or HPC environment.

The FastAPI route POST /simulations/ase/relax runs a small relaxation for a material that already has a structure in the demo store.

SimulationResultEnvelope is the public interchange type for importing an external result. It records engine/version, method, parameters, input/output checksums, convergence, properties, artifacts, and provenance. It does not launch or coordinate simulators.

from mattergraph import SimulationResultEnvelope

result = SimulationResultEnvelope(
    engine="lammps",
    engine_version="stable_29Aug2024",
    method="external result import",
    parameters={"units": "metal"},
    input_checksum_sha256="a" * 64,
    output_checksum_sha256="b" * 64,
    converged=True,
)

The cached CHGNet artifact is evidence for bundled material agm003273599 only. The local workbench never applies it to imported data. Every CHGNet result carries this boundary: CHGNet relaxation is ML-based proposal support, not a DFT or experimental measurement.