metatomic-ase 0.1.2

ASE interface to use metatomic atomistic machine learning models

metatomic-ase

ASE integration for metatomic models.

This package allows you to use metatomic models as ASE Calculator, integrating with any workflow based on ASE.

Installation

pip install metatomic-ase

Usage

import ase.io
from metatomic_ase import MetatomicCalculator

# load atoms
atoms = ase.io.read("...")

# create a calculator from a saved .pt model
atoms.calc = MetatomicCalculator("model.pt", device="cuda")

# from here, all the normal ASE functionality is available
print(atoms.get_forces())
print(atoms.get_potential_energies())

For full documentation, see the ASE engine page in metatomic documentation.