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# Copyright (c) Microsoft Corporation.
# Licensed under the MIT License.
import json
from pathlib import Path
from typing import Literal
import fire
import numpy as np
from mattergen.common.utils.eval_utils import load_structures
from mattergen.common.utils.globals import get_device
from mattergen.evaluation.evaluate import evaluate
from mattergen.evaluation.utils.structure_matcher import (
DefaultDisorderedStructureMatcher,
DefaultOrderedStructureMatcher,
)
def main(
structures_path: str,
relax: bool = True,
energies_path: str | None = None,
structure_matcher: Literal["ordered", "disordered"] = "disordered",
save_as: str | None = None,
potential_load_path: (
Literal["MatterSim-v1.0.0-1M.pth", "MatterSim-v1.0.0-5M.pth"] | None
) = None,
device: str = str(get_device()),
):
structures = load_structures(Path(structures_path))
energies = np.load(energies_path) if energies_path else None
structure_matcher = (
DefaultDisorderedStructureMatcher()
if structure_matcher == "disordered"
else DefaultOrderedStructureMatcher()
)
metrics = evaluate(
structures=structures,
relax=relax,
energies=energies,
structure_matcher=structure_matcher,
save_as=save_as,
potential_load_path=potential_load_path,
device=device,
)
print(json.dumps(metrics, indent=2))
if __name__ == "__main__":
fire.Fire(main)
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