Benchmark tasks adapted from QUASAR. All tasks were executed autonomously by MatClaw — the agent wrote scripts, ran simulations, and reported results without human intervention.
| Example | Method | Engine | Reference | Agent Result |
|---|---|---|---|---|
| Cu k-point convergence | DFT | Quantum ESPRESSO | < 1 meV/atom | Converged at 12x12x12 (4.3 meV/atom) |
| Water density | MD | LAMMPS | 0.997 g/cm³ | 0.985 ± 0.010 g/cm³ |
| IRMOF-1 void fraction | MC | RASPA3 | 0.7988 | 0.8025 ± 0.0005 |
| Example | Method | Engine | Reference | Agent Result |
|---|---|---|---|---|
| NiO band gap | DFT | Quantum ESPRESSO | 4.0 eV (exp.) | Metallic (PBE); needs DFT+U |
| CO₂ in UiO-66 | MC | RASPA3 | 5.98 mmol/g @10bar | 5.477 ± 0.019 mmol/g |
| Al melting point | MD | LAMMPS | 933 K | ~920-950 K (EAM estimate) |
| NaCl solution density | MD | LAMMPS | 1.038 g/cm³ | 1.032 ± 0.008 g/cm³ |
Send the prompt to MatClaw via any configured channel (Feishu, Gmail, etc.), or run directly:
echo '{
"prompt": "<paste prompt from example README>",
"groupFolder": "test",
"chatJid": "test@g.us",
"isMain": false,
"secrets": {
"ANTHROPIC_API_KEY": "your-api-key",
"ANTHROPIC_BASE_URL": "https://api.anthropic.com"
}
}' | docker run -i -v ./workspace:/workspace/group matclaw-agent:latest