Add multi prop

usnistgov · Jan 30, 2025 · cbf126b · cbf126b
1 parent f9cb47f
commit cbf126b
Show file tree

Hide file tree

Showing 2 changed files with 4 additions and 1 deletion.
diff --git a/alignn/ff/all_models_alignn_atomwise.json b/alignn/ff/all_models_alignn_atomwise.json
@@ -2,6 +2,7 @@
     "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",
+    "v2024.12.12_dft_3d_multi_prop": "https://figshare.com/ndownloader/files/52025186",
     "alex_band_gap": "https://figshare.com/ndownloader/files/51993641",
     "alex_dos_pa": "https://figshare.com/ndownloader/files/51993653",
     "alex_e_form": "https://figshare.com/ndownloader/files/51993647",

diff --git a/alignn/pretrained.py b/alignn/pretrained.py
@@ -27,7 +27,9 @@
 Name of the model, figshare link, number of outputs,
 extra config params (optional)
 """
-# For ALIGNN-FF pretrained models see, alignn/ff/ff.py
+# See also, alignn/ff/ff.py
+# Both alignn and alignn_atomwise
+# models are shared
 all_models = {
     "jv_formation_energy_peratom_alignn": [
         "https://figshare.com/ndownloader/files/31458679",