mlip_arena/models/externals/matgl.py

from __future__ import annotations

import matgl
import torch
from matgl.ext.ase import PESCalculator


class M3GNet(PESCalculator):
    def __init__(
        self,
        checkpoint="M3GNet-MP-2021.2.8-PES",
        # TODO: cannot assign device
        state_attr: torch.Tensor | None = None,
        stress_weight: float = 1.0,
        **kwargs,
    ) -> None:
        potential = matgl.load_model(checkpoint)
        super().__init__(potential, state_attr, stress_weight, **kwargs)