{"library":"sevenn","title":"SevenNet (sevenn)","description":"SevenNet is a Python library implementing Scalable EquiVariance Enabled Neural Networks, primarily for atomistic simulations and materials science. It integrates with the Atomic Simulation Environment (ASE) for molecular dynamics, energy, and force calculations. The library is actively developed, with frequent minor releases and specific checkpoint releases for new pre-trained models. The current stable version is 0.12.1.","language":"python","status":"active","last_verified":"Mon May 18","install":{"commands":["pip install sevenn","pip install sevenn[gpu]"],"cli":null},"imports":["from sevenn.calculator import SevenNetCalculator","from sevenn.model import SevenNet","from sevenn.cli import run"],"auth":{"required":false,"env_vars":[]},"quickstart":{"code":"import os\nimport numpy as np\nfrom ase.build import bulk\nfrom sevenn.calculator import SevenNetCalculator\n\n# Assuming a pre-trained model checkpoint path\n# Replace with your actual model path or a path to a downloaded checkpoint\n# Example: sevenn_cp download 'SevenNet-Omni-i8' will download to current dir\nMODEL_PATH = os.environ.get('SEVENN_MODEL_PATH', 'SevenNet-Omni-i8.ckpt')\n\n# Create an ASE atom object\natoms = bulk('Si', 'diamond', a=5.43, cubic=True)\natoms.set_positions(atoms.get_positions() + np.random.rand(*atoms.get_positions().shape) * 0.1)\n\n# Initialize the SevenNetCalculator\ncalculator = SevenNetCalculator(\n    path=MODEL_PATH,\n    device='cuda' if os.environ.get('SEVENN_USE_CUDA', 'false').lower() == 'true' else 'cpu'\n)\natoms.set_calculator(calculator)\n\n# Get energy and forces\nenergy = atoms.get_potential_energy()\nforces = atoms.get_forces()\nstress = atoms.get_stress()\n\nprint(f\"Energy: {energy:.4f} eV\")\nprint(f\"Forces (first atom): {forces[0]}\")\nprint(f\"Stress: {stress}\")\n\n# Clean up (optional, if you're done with the calculator)\ncalculator.cleanup()","lang":"python","description":"This quickstart demonstrates how to use `SevenNetCalculator` to compute energy, forces, and stress for an ASE `Atoms` object using a pre-trained SevenNet model. 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