mattergraph-sim
Simulation job specs and runners for MatterGraph.
Structures round-trip through pymatgen, jobs are declared as validated Pydantic specs, and runners return a structured SimulationJob with status, log, and result rather than raising — so a failed relaxation is data, not an exception.
Engines
| Engine | Status |
|---|---|
| ASE | Working. Local relaxation via the EMT empirical potential (11 elements: Ag, Al, Au, C, Cu, H, N, Ni, O, Pd, Pt). |
| LAMMPS | Stub — environment-specific, returns a structured failure |
| Quantum ESPRESSO | Stub — site-specific paths and pseudopotentials, returns a structured failure |
Note on scope. EMT is a fast empirical potential with narrow element coverage; it is suitable for smoke-testing a workflow end to end, not for producing quantitative results. Universal ML interatomic potentials are the intended path to periodic-table-wide coverage.
Externally produced results can be validated with
mattergraph_sim.parsers.parse_result_envelope. This is result interchange only; it does not
launch, route, or coordinate simulation engines.
Install
pip install mattergraph-sim
Example
from mattergraph_sim import AseJobSpec, SimulationJob, ase_relax
job = SimulationJob(spec=AseJobSpec(fmax=0.05, max_steps=200), input_structure=structure.model_dump())
done = ase_relax(job)
print(done.status, done.result.energy if done.result else done.error)
License
Apache-2.0
1 maintainer
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