Merge pull request #619 from ACEsuit/develop

add option to return raw model in mace_mp

mace/calculators/foundations_models.py

@@ -68,6 +68,7 @@ def mace_mp(
     damping: str = "bj",  # choices: ["zero", "bj", "zerom", "bjm"]
     dispersion_xc: str = "pbe",
     dispersion_cutoff: float = 40.0 * units.Bohr,
+    return_raw_model: bool = False,
     **kwargs,
 ) -> MACECalculator:
     """
@@ -93,6 +94,7 @@ def mace_mp(
         damping (str): The damping function associated with the D3 correction. Defaults to "bj" for D3(BJ).
         dispersion_xc (str, optional): Exchange-correlation functional for D3 dispersion corrections.
         dispersion_cutoff (float, optional): Cutoff radius in Bohr for D3 dispersion corrections.
+        return_raw_model (bool, optional): Whether to return the raw model or an ASE calculator. Defaults to False.
         **kwargs: Passed to MACECalculator and TorchDFTD3Calculator.
 
     Returns:
@@ -114,6 +116,9 @@ def mace_mp(
             "Using float32 for MACECalculator, which is faster but less accurate. Recommended for MD. Use float64 for geometry optimization."
         )
 
+    if return_raw_model:
+        return torch.load(model_path, map_location=device)
+
     mace_calc = MACECalculator(
         model_paths=model_path, device=device, default_dtype=default_dtype, **kwargs
     )
@@ -221,6 +226,7 @@ def mace_off(
 def mace_anicc(
     device: str = "cuda",
     model_path: str = None,
+    return_raw_model: bool = False,
 ) -> MACECalculator:
     """
     Constructs a MACECalculator with a pretrained model based on the ANI (H, C, N, O).
@@ -236,6 +242,8 @@ def mace_anicc(
         print(
             "Using ANI couple cluster model for MACECalculator, see https://doi.org/10.1063/5.0155322"
         )
+    if return_raw_model:
+        return torch.load(model_path, map_location=device)
     return MACECalculator(
         model_paths=model_path, device=device, default_dtype="float64"
     )