New FFs.

usnistgov · Dec 2, 2024 · 40c22a2 · 40c22a2
1 parent d28077f
commit 40c22a2
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Showing 3 changed files with 14 additions and 15 deletions.
diff --git a/alignn/ff/all_models_ff.json b/alignn/ff/all_models_ff.json
@@ -1,4 +1,7 @@
 {
+    "v12.2.2024_dft_3d_307k": "https://figshare.com/ndownloader/files/50904240",
+    "v12.2.2024_mp_1.5mill": "https://figshare.com/ndownloader/files/50904783",
+    "v12.2.2024_mp_187k": "https://figshare.com/ndownloader/files/50904801",
     "v10.30.2024_dft_3d_307k": "https://figshare.com/ndownloader/files/50634327",
     "v10.30.2024_mp_168k": "https://figshare.com/ndownloader/files/50634318",
     "v8.29.2024_dft_3d": "https://figshare.com/ndownloader/files/48889834",

diff --git a/alignn/ff/ff.py b/alignn/ff/ff.py
@@ -127,24 +127,25 @@ def get_figshare_model_ff(
 
 def default_path():
     """Get default model path."""
-    dpath = get_figshare_model_ff(model_name="v5.27.2024")
+    dpath = get_figshare_model_ff(model_name="v12.2.2024_dft_3d_307k")
+    # dpath = get_figshare_model_ff(model_name="v5.27.2024")
     # dpath = get_figshare_model_ff(model_name="v8.29.2024_dft_3d")
     # dpath = get_figshare_model_ff(model_name="alignnff_wt10")
     # dpath = get_figshare_model_ff(model_name="alignnff_fmult")
-    # print("model_path", dpath)
+    print("model_path", dpath)
     return dpath
 
 
 def mp_2mill():
-    """Get defaukt model path."""
-    dpath = get_figshare_model_ff(model_name="revised")
+    """Get default model path."""
+    dpath = get_figshare_model_ff(model_name="v12.2.2024_mp_1.5mill")
     # print("model_path", dpath)
     return dpath
 
 
 def mp_167k():
     """Get default model path."""
-    dpath = get_figshare_model_ff(model_name="alignnff_fmult")
+    dpath = get_figshare_model_ff(model_name="v12.2.2024_mp_187k")
     # print("model_path", dpath)
     return dpath
 
@@ -156,13 +157,6 @@ def jv_307k():
     return dpath
 
 
-def jv_2mill():
-    """Get model trained on mlearn path."""
-    dpath = get_figshare_model_ff(model_name="fmult_mlearn_only")
-    # print("model_path", dpath)
-    return dpath
-
-
 def wt01_path():
     """Get defaukt model path."""
     dpath = get_figshare_model_ff(model_name="alignnff_wt01")
@@ -216,15 +210,15 @@ def __init__(
         device=None,
         model=None,
         config=None,
-        path=".",
+        path=None,
         model_filename="best_model.pt",
         config_filename="config.json",
         output_dir=None,
         batch_stress=True,
         force_mult_natoms=False,
         force_mult_batchsize=True,
         force_multiplier=1,
-        stress_wt=0.1,
+        stress_wt=0.05,
     ):
         """Initialize class."""
         super(AlignnAtomwiseCalculator, self).__init__(
@@ -239,6 +233,8 @@ def __init__(
         self.force_mult_natoms = force_mult_natoms
         self.force_mult_batchsize = force_mult_batchsize
         self.force_multiplier = force_multiplier
+        if path is None and model is None:
+            path = default_path()
         if self.config is None:
             config = loadjson(os.path.join(path, config_filename))
             self.config = config

diff --git a/alignn/tests/test_prop.py b/alignn/tests/test_prop.py
@@ -191,7 +191,7 @@ def test_calculator():
     energy = ase_atoms.get_potential_energy()
     forces = ase_atoms.get_forces()
     stress = ase_atoms.get_stress()
-    print("round(energy,3)", round(energy, 3))
+    print("energy", energy)
     print("max(forces.flatten()),3)", max(forces.flatten()))
     print("max(stress.flatten()),3)", max(stress.flatten()))
     # assert round(energy,3)==round(-60.954999923706055,3)