sevenn

import os import numpy as np from ase.build import bulk from sevenn.calculator import SevenNetCalculator # Assuming a pre-trained model checkpoint path # Replace with your actual model path or a path to a downloaded checkpoint # Example: sevenn_cp download 'SevenNet-Omni-i8' will download to current dir MODEL_PATH = os.environ.get('SEVENN_MODEL_PATH', 'SevenNet-Omni-i8.ckpt') # Create an ASE atom object atoms = bulk('Si', 'diamond', a=5.43, cubic=True) atoms.set_positions(atoms.get_positions() + np.random.rand(*atoms.get_positions().shape) * 0.1) # Initialize the SevenNetCalculator calculator = SevenNetCalculator( path=MODEL_PATH, device='cuda' if os.environ.get('SEVENN_USE_CUDA', 'false').lower() == 'true' else 'cpu' ) atoms.set_calculator(calculator) # Get energy and forces energy = atoms.get_potential_energy() forces = atoms.get_forces() stress = atoms.get_stress() print(f"Energy: {energy:.4f} eV") print(f"Forces (first atom): {forces[0]}") print(f"Stress: {stress}") # Clean up (optional, if you're done with the calculator) calculator.cleanup()