docs: update DPRc examples to make it compressible (#2874)

1. Update DPRc examples to make it compressible. 2. It seems `set_davg_zero` is not required in the QM/QM descriptor. The atomic energies for QM atoms are not zero. In the QM/QM descriptor, the output of MM atoms is always zero, and `set_davg_zero` only takes effect in QM atoms. Signed-off-by: Jinzhe Zeng <[email protected]>
deepmodeling · Sep 30, 2023 · a184e3b · a184e3b
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diff --git a/doc/model/dprc.md b/doc/model/dprc.md
@@ -29,18 +29,17 @@ As described in the paper, the DPRc model only corrects $E_\text{QM}$ and $E_\te
     "type":             "hybrid",
     "list" : [
         {
-            "type":     "se_e2_a",
+            "type":     "se_a_ebd_v2",
             "sel":              [6, 11, 0, 6, 0, 1],
             "rcut_smth":        1.00,
             "rcut":             9.00,
             "neuron":           [12, 25, 50],
             "exclude_types":    [[2, 2], [2, 4], [4, 4], [0, 2], [0, 4], [1, 2], [1, 4], [3, 2], [3, 4], [5, 2], [5, 4]],
             "axis_neuron":      12,
-            "set_davg_zero":    true,
             "_comment": " QM/QM interaction"
         },
         {
-            "type":     "se_e2_a",
+            "type":     "se_a_ebd_v2",
             "sel":              [6, 11, 100, 6, 50, 1],
             "rcut_smth":        0.50,
             "rcut":             6.00,
@@ -54,7 +53,7 @@ As described in the paper, the DPRc model only corrects $E_\text{QM}$ and $E_\te
 }
 ```
 
-{ref}`exclude_types <model/descriptor[se_e2_a]/exclude_types>` can be generated by the following Python script:
+{ref}`exclude_types <model/descriptor[se_a_ebd_v2]/exclude_types>` can be generated by the following Python script:
 ```py
 from itertools import combinations_with_replacement, product
 
@@ -86,7 +85,7 @@ Also, DPRc assumes MM atom energies ({ref}`atom_ener <model/fitting_net[ener]/at
 }
 ```
 
-Note that {ref}`atom_ener <model/fitting_net[ener]/atom_ener>` only works when {ref}`descriptor/set_davg_zero <model/descriptor[se_e2_a]/set_davg_zero>` is `true`.
+Note that {ref}`atom_ener <model/fitting_net[ener]/atom_ener>` only works when {ref}`descriptor/set_davg_zero <model/descriptor[se_a_ebd_v2]/set_davg_zero>` of the QM/MM part is `true`.
 
 ## Run MD simulations
 

diff --git a/examples/dprc/generalized_force/input.json b/examples/dprc/generalized_force/input.json
@@ -19,7 +19,7 @@
       "type": "hybrid",
       "list": [
         {
-          "type": "se_e2_a",
+          "type": "se_a_ebd_v2",
           "sel": [
             6,
             1,

diff --git a/examples/dprc/normal/input.json b/examples/dprc/normal/input.json
@@ -19,7 +19,7 @@
       "type": "hybrid",
       "list": [
         {
-          "type": "se_e2_a",
+          "type": "se_a_ebd_v2",
           "sel": [
             6,
             1,