Fix silicon (#113)

* fix silicon example * update temp silicon * update silicon example
deepmodeling · Apr 9, 2024 · 52437e3 · 52437e3
1 parent f2e3db3
commit 52437e3
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Showing 6 changed files with 16 additions and 6 deletions.
diff --git a/examples/silicon/inputs/2-2-2_2_input.json b/examples/silicon/inputs/2-2-2_2_input.json
@@ -30,7 +30,7 @@
             "onsite": {"method": "strain", "rs":2.5 ,"w":0.3},
             "hopping": {"method": "powerlaw", "rs":5.0, "w": 0.3},
             "freeze": false,
-            "push": {"w_thr": -0.005, "period": 50}
+            "push": {"w_thr": -0.007, "period": 50}
         }
     },
     "data_options": {

diff --git a/examples/silicon/inputs/2-3_1_input.json b/examples/silicon/inputs/2-3_1_input.json
@@ -25,7 +25,7 @@
         },
         "save_freq": 500,
         "validation_freq": 10,
-        "display_freq": 100
+        "display_freq": 1
     },
     "model_options": {
         "nnsk": {

diff --git a/examples/silicon/inputs/2-3_2_input.json b/examples/silicon/inputs/2-3_2_input.json
@@ -25,7 +25,7 @@
         },
         "save_freq": 500,
         "validation_freq": 10,
-        "display_freq": 100
+        "display_freq": 1
     },
     "model_options": {
         "nnsk": {

diff --git a/examples/silicon/inputs/2-4_input.json b/examples/silicon/inputs/2-4_input.json
@@ -19,11 +19,12 @@
             "gamma": 0.999
         },
         "loss_options":{
-            "train": {"method": "eigvals"}
+            "train": {"method": "eigvals"},
+            "reference": {"method": "eigvals"}
         },
         "save_freq": 500,
         "validation_freq": 10,
-        "display_freq": 100
+        "display_freq": 1
     },
     "model_options": {
         "embedding":{
@@ -46,6 +47,11 @@
     },
     "data_options": {
         "train": {
+            "root": "./data/",
+            "prefix": "kpathmd100",
+            "get_eigenvalues": true
+        },
+        "reference": {
             "root": "./data/",
             "prefix": "kpath_spk",
             "get_eigenvalues": true

diff --git a/examples/silicon/run/band.json b/examples/silicon/run/band.json
@@ -16,5 +16,9 @@
         "emin":-15,
         "emax":10,
         "ref_band": "./data/kpath.0/eigenvalues.npy"
+    },
+    "AtomicData_options": {
+        "r_max": 5.0,
+        "pbc": true
     }
 }
diff --git a/examples/silicon/silicon.ipynb b/examples/silicon/silicon.ipynb