Add new ff with MPtraj and jarvis_dft.

usnistgov · Aug 29, 2024 · 3b9d417 · 3b9d417
1 parent 3d86580
commit 3b9d417
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Showing 2 changed files with 4 additions and 2 deletions.
diff --git a/alignn/ff/ff.py b/alignn/ff/ff.py
@@ -126,7 +126,8 @@ 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="v8.29.2024_dft_3d")
+    # dpath = get_figshare_model_ff(model_name="v5.27.2024")
     # dpath = get_figshare_model_ff(model_name="alignnff_wt10")
     # dpath = get_figshare_model_ff(model_name="alignnff_fmult")
     # print("model_path", dpath)

diff --git a/alignn/models/alignn_atomwise.py b/alignn/models/alignn_atomwise.py
@@ -107,7 +107,8 @@ def cutoff_function_based_edges(r, inner_cutoff=4, exponent=3):
     # r_sq = r * r
     # r_on_sq = r_on * r_on
     # r_cut_sq = r_cut * r_cut
-    # envelope = (r_cut_sq - r_sq) ** 2 * (r_cut_sq + 2 * r_sq - 3 * r_on_sq)/ (r_cut_sq - r_on_sq) ** 3
+    # envelope = (r_cut_sq - r_sq)
+    # ** 2 * (r_cut_sq + 2 * r_sq - 3 * r_on_sq)/ (r_cut_sq - r_on_sq) ** 3
     return torch.where(r <= inner_cutoff, envelope, torch.zeros_like(r))