{"library":"mattersim","title":"MatterSim","description":"MatterSim is a deep learning atomistic model developed by Microsoft, designed for simulating materials across various elements, temperatures, and pressures. It provides a flexible framework for energy, force, and stress calculations, and integrates with the Atomic Simulation Environment (ASE). The library is actively maintained with frequent patch releases addressing compatibility and bug fixes, typically on major versions like 1.x.","language":"python","status":"active","last_verified":"Mon May 18","install":{"commands":["pip install mattersim"],"cli":null},"imports":["from mattersim.models import MatterSimModel","from mattersim.calc import MatterSimCalculator"],"auth":{"required":false,"env_vars":[]},"quickstart":{"code":"import torch\nfrom ase import Atoms\nfrom ase.optimize import LBFGS\nfrom mattersim.models import MatterSimModel\nfrom mattersim.calc import MatterSimCalculator\n\n# 1. Load a pre-trained MatterSim model\n# Using torch.hub.load handles model downloading automatically\nmodel = torch.hub.load(\"microsoft/mattersim\", \"mattersim_model_v1_0\")\n\n# 2. Initialize MatterSimCalculator\n# Use 'cuda' if a GPU is available, otherwise 'cpu'\ncalculator = MatterSimCalculator(model=model, device=\"cpu\")\n\n# 3. Create an ASE Atoms object and set the calculator\natoms = Atoms(\"H2O\", positions=[[0, 0, 0], [0, 1, 0], [0.5, -0.5, 0]], cell=[10,10,10], pbc=False)\natoms.set_calculator(calculator)\n\n# 4. Perform an energy minimization using an ASE optimizer\nprint(f\"Initial energy: {atoms.get_potential_energy():.4f} eV\")\n\noptimizer = LBFGS(atoms)\noptimizer.run(fmax=0.01) # Relax until forces are below 0.01 eV/Å\n\nprint(f\"Final energy: {atoms.get_potential_energy():.4f} eV\")\nprint(f\"Relaxed positions:\\n{atoms.get_positions()}\")","lang":"python","description":"This quickstart demonstrates how to load a pre-trained MatterSim model, initialize a calculator, attach it to an ASE Atoms object, and perform a basic energy minimization. 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